----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:44:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.854005824562221 2.802461569459004 3.744471893333329 b -4.854005824562211 2.802461569459004 3.744471893333329 c 0.000000000000005 -5.604923138918017 3.744471893333329 Atomic positions (fractional): *1 O 0.45609383676882 0.79108281640927 0.59068483200292 15.999 2 O 0.79108281640926 0.59068483200292 0.45609383676882 15.999 3 O 0.59068483200292 0.45609383676882 0.79108281640926 15.999 4 O 0.70891718359074 0.04390616323118 0.90931516799708 15.999 5 O 0.04390616323118 0.90931516799708 0.70891718359074 15.999 6 O 0.90931516799708 0.70891718359074 0.04390616323118 15.999 7 O 0.54390616323118 0.20891718359074 0.40931516799708 15.999 8 O 0.20891718359074 0.40931516799708 0.54390616323118 15.999 9 O 0.40931516799708 0.54390616323118 0.20891718359074 15.999 10 O 0.29108281640926 0.95609383676882 0.09068483200292 15.999 11 O 0.09068483200292 0.29108281640927 0.95609383676882 15.999 12 O 0.95609383676882 0.09068483200292 0.29108281640926 15.999 *13 Sr 0.25000000000000 0.61904354489145 0.88095645510855 87.620 14 Sr 0.88095645510855 0.25000000000000 0.61904354489145 87.620 15 Sr 0.61904354489145 0.88095645510855 0.25000000000000 87.620 16 Sr 0.75000000000000 0.38095645510855 0.11904354489145 87.620 17 Sr 0.38095645510855 0.11904354489145 0.75000000000000 87.620 18 Sr 0.11904354489145 0.75000000000000 0.38095645510855 87.620 *19 Rh 0.50000000000000 0.50000000000000 0.50000000000000 102.906 20 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 *21 Ho 0.75000000000000 0.75000000000000 0.75000000000000 164.930 22 Ho 0.25000000000000 0.25000000000000 0.25000000000000 164.930 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.708011649124433 0.000000000000000 0.000000000000000 b -4.854005824562217 8.407384708377021 0.000000000000000 c 0.000000000000000 0.000000000000000 11.233415680000000 Atomic positions (fractional): *1 O 0.84347334170848 0.02193566305741 0.61262049506034 15.999 > 1 2 O 0.17846232134893 0.15652665829151 0.61262049506034 15.999 > 2 3 O 0.97806433694259 0.82153767865107 0.61262049506034 15.999 > 3 4 O 0.15487101198441 0.64473100360925 0.55404617160633 15.999 > 4 5 O 0.48985999162485 0.84512898801559 0.55404617160633 15.999 > 5 6 O 0.35526899639075 0.51014000837515 0.55404617160633 15.999 > 6 7 O 0.15652665829151 0.97806433694259 0.38737950493966 15.999 > 7 8 O 0.82153767865107 0.84347334170848 0.38737950493966 15.999 > 8 9 O 0.02193566305741 0.17846232134893 0.38737950493966 15.999 > 9 10 O 0.84512898801559 0.35526899639075 0.44595382839367 15.999 > 10 11 O 0.64473100360925 0.48985999162485 0.44595382839367 15.999 > 11 12 O 0.51014000837515 0.15487101198441 0.44595382839367 15.999 > 12 13 O 0.51014000837515 0.35526899639075 0.94595382839367 15.999 > 1 14 O 0.84512898801559 0.48985999162485 0.94595382839367 15.999 > 2 15 O 0.64473100360925 0.15487101198441 0.94595382839367 15.999 > 3 16 O 0.82153767865107 0.97806433694259 0.88737950493966 15.999 > 4 17 O 0.15652665829151 0.17846232134893 0.88737950493966 15.999 > 5 18 O 0.02193566305741 0.84347334170848 0.88737950493966 15.999 > 6 19 O 0.82319332495818 0.31139767027592 0.72071283827300 15.999 > 7 20 O 0.48820434531774 0.17680667504182 0.72071283827300 15.999 > 8 21 O 0.68860232972408 0.51179565468226 0.72071283827300 15.999 > 9 22 O 0.51179565468226 0.68860232972408 0.77928716172700 15.999 > 10 23 O 0.31139767027592 0.82319332495818 0.77928716172700 15.999 > 11 24 O 0.17680667504182 0.48820434531774 0.77928716172700 15.999 > 12 25 O 0.17680667504182 0.68860232972408 0.27928716172700 15.999 > 1 26 O 0.51179565468226 0.82319332495818 0.27928716172700 15.999 > 2 27 O 0.31139767027592 0.48820434531774 0.27928716172700 15.999 > 3 28 O 0.48820434531774 0.31139767027592 0.22071283827300 15.999 > 4 29 O 0.82319332495818 0.51179565468226 0.22071283827300 15.999 > 5 30 O 0.68860232972408 0.17680667504182 0.22071283827300 15.999 > 6 31 O 0.48985999162485 0.64473100360925 0.05404617160633 15.999 > 7 32 O 0.15487101198441 0.51014000837515 0.05404617160633 15.999 > 8 33 O 0.35526899639075 0.84512898801559 0.05404617160633 15.999 > 9 34 O 0.17846232134893 0.02193566305741 0.11262049506034 15.999 > 10 35 O 0.97806433694259 0.15652665829151 0.11262049506034 15.999 > 11 36 O 0.84347334170848 0.82153767865107 0.11262049506034 15.999 > 12 *37 Sr 0.66666666666667 0.70237687822479 0.58333333333333 87.620 > 13 38 Sr 0.29762312177521 0.96428978844188 0.58333333333333 87.620 > 14 39 Sr 0.03571021155812 0.33333333333333 0.58333333333333 87.620 > 15 40 Sr 0.33333333333333 0.29762312177521 0.41666666666667 87.620 > 16 41 Sr 0.96428978844188 0.66666666666667 0.41666666666667 87.620 > 17 42 Sr 0.70237687822479 0.03571021155812 0.41666666666667 87.620 > 18 43 Sr 0.33333333333333 0.03571021155812 0.91666666666667 87.620 > 13 44 Sr 0.96428978844188 0.29762312177521 0.91666666666667 87.620 > 14 45 Sr 0.70237687822479 0.66666666666667 0.91666666666667 87.620 > 15 46 Sr 0.00000000000000 0.63095645510855 0.75000000000000 87.620 > 16 47 Sr 0.63095645510855 0.00000000000000 0.75000000000000 87.620 > 17 48 Sr 0.36904354489145 0.36904354489145 0.75000000000000 87.620 > 18 49 Sr 0.00000000000000 0.36904354489145 0.25000000000000 87.620 > 13 50 Sr 0.63095645510855 0.63095645510855 0.25000000000000 87.620 > 14 51 Sr 0.36904354489145 0.00000000000000 0.25000000000000 87.620 > 15 52 Sr 0.66666666666667 0.96428978844188 0.08333333333333 87.620 > 16 53 Sr 0.29762312177521 0.33333333333333 0.08333333333333 87.620 > 17 54 Sr 0.03571021155812 0.70237687822479 0.08333333333333 87.620 > 18 *55 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 19 56 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 20 57 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 19 58 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 20 59 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 19 60 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 20 *61 Ho 0.00000000000000 0.00000000000000 0.75000000000000 164.930 > 21 62 Ho 0.00000000000000 0.00000000000000 0.25000000000000 164.930 > 22 63 Ho 0.66666666666667 0.33333333333333 0.08333333333333 164.930 > 21 64 Ho 0.66666666666667 0.33333333333333 0.58333333333333 164.930 > 22 65 Ho 0.33333333333333 0.66666666666667 0.41666666666667 164.930 > 21 66 Ho 0.33333333333333 0.66666666666667 0.91666666666667 164.930 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.708011649124433 0.000000000000000 0.000000000000000 b -4.854005824562217 8.407384708377021 0.000000000000000 c 0.000000000000000 0.000000000000000 11.233415680000000 Atomic positions (fractional): *1 O 0.84347334170848 0.02193566305741 0.61262049506034 15.999 > 1 2 O 0.17846232134893 0.15652665829151 0.61262049506034 15.999 > 2 3 O 0.97806433694259 0.82153767865107 0.61262049506034 15.999 > 3 4 O 0.15487101198441 0.64473100360925 0.55404617160633 15.999 > 4 5 O 0.48985999162485 0.84512898801559 0.55404617160633 15.999 > 5 6 O 0.35526899639075 0.51014000837515 0.55404617160633 15.999 > 6 7 O 0.15652665829151 0.97806433694259 0.38737950493966 15.999 > 7 8 O 0.82153767865107 0.84347334170848 0.38737950493966 15.999 > 8 9 O 0.02193566305741 0.17846232134893 0.38737950493966 15.999 > 9 10 O 0.84512898801559 0.35526899639075 0.44595382839367 15.999 > 10 11 O 0.64473100360925 0.48985999162485 0.44595382839367 15.999 > 11 12 O 0.51014000837515 0.15487101198441 0.44595382839367 15.999 > 12 13 O 0.51014000837515 0.35526899639075 0.94595382839367 15.999 > 1 14 O 0.84512898801559 0.48985999162485 0.94595382839367 15.999 > 2 15 O 0.64473100360925 0.15487101198441 0.94595382839367 15.999 > 3 16 O 0.82153767865107 0.97806433694259 0.88737950493966 15.999 > 4 17 O 0.15652665829151 0.17846232134893 0.88737950493966 15.999 > 5 18 O 0.02193566305741 0.84347334170848 0.88737950493966 15.999 > 6 19 O 0.82319332495818 0.31139767027592 0.72071283827300 15.999 > 7 20 O 0.48820434531774 0.17680667504182 0.72071283827300 15.999 > 8 21 O 0.68860232972408 0.51179565468226 0.72071283827300 15.999 > 9 22 O 0.51179565468226 0.68860232972408 0.77928716172700 15.999 > 10 23 O 0.31139767027592 0.82319332495818 0.77928716172700 15.999 > 11 24 O 0.17680667504182 0.48820434531774 0.77928716172700 15.999 > 12 25 O 0.17680667504182 0.68860232972408 0.27928716172700 15.999 > 1 26 O 0.51179565468226 0.82319332495818 0.27928716172700 15.999 > 2 27 O 0.31139767027592 0.48820434531774 0.27928716172700 15.999 > 3 28 O 0.48820434531774 0.31139767027592 0.22071283827300 15.999 > 4 29 O 0.82319332495818 0.51179565468226 0.22071283827300 15.999 > 5 30 O 0.68860232972408 0.17680667504182 0.22071283827300 15.999 > 6 31 O 0.48985999162485 0.64473100360925 0.05404617160633 15.999 > 7 32 O 0.15487101198441 0.51014000837515 0.05404617160633 15.999 > 8 33 O 0.35526899639075 0.84512898801559 0.05404617160633 15.999 > 9 34 O 0.17846232134893 0.02193566305741 0.11262049506034 15.999 > 10 35 O 0.97806433694259 0.15652665829151 0.11262049506034 15.999 > 11 36 O 0.84347334170848 0.82153767865107 0.11262049506034 15.999 > 12 *37 Sr 0.66666666666667 0.70237687822479 0.58333333333333 87.620 > 13 38 Sr 0.29762312177521 0.96428978844188 0.58333333333333 87.620 > 14 39 Sr 0.03571021155812 0.33333333333333 0.58333333333333 87.620 > 15 40 Sr 0.33333333333333 0.29762312177521 0.41666666666667 87.620 > 16 41 Sr 0.96428978844188 0.66666666666667 0.41666666666667 87.620 > 17 42 Sr 0.70237687822479 0.03571021155812 0.41666666666667 87.620 > 18 43 Sr 0.33333333333333 0.03571021155812 0.91666666666667 87.620 > 13 44 Sr 0.96428978844188 0.29762312177521 0.91666666666667 87.620 > 14 45 Sr 0.70237687822479 0.66666666666667 0.91666666666667 87.620 > 15 46 Sr 0.00000000000000 0.63095645510855 0.75000000000000 87.620 > 16 47 Sr 0.63095645510855 0.00000000000000 0.75000000000000 87.620 > 17 48 Sr 0.36904354489145 0.36904354489145 0.75000000000000 87.620 > 18 49 Sr 0.00000000000000 0.36904354489145 0.25000000000000 87.620 > 13 50 Sr 0.63095645510855 0.63095645510855 0.25000000000000 87.620 > 14 51 Sr 0.36904354489145 0.00000000000000 0.25000000000000 87.620 > 15 52 Sr 0.66666666666667 0.96428978844188 0.08333333333333 87.620 > 16 53 Sr 0.29762312177521 0.33333333333333 0.08333333333333 87.620 > 17 54 Sr 0.03571021155812 0.70237687822479 0.08333333333333 87.620 > 18 *55 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 19 56 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 20 57 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 19 58 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 20 59 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 19 60 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 20 *61 Ho 0.00000000000000 0.00000000000000 0.75000000000000 164.930 > 21 62 Ho 0.00000000000000 0.00000000000000 0.25000000000000 164.930 > 22 63 Ho 0.66666666666667 0.33333333333333 0.08333333333333 164.930 > 21 64 Ho 0.66666666666667 0.33333333333333 0.58333333333333 164.930 > 22 65 Ho 0.33333333333333 0.66666666666667 0.41666666666667 164.930 > 21 66 Ho 0.33333333333333 0.66666666666667 0.91666666666667 164.930 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6324914 -0.0000000 0.0000000 0.0000000 4.6324914 0.0000000 0.0000000 0.0000000 5.5838215 -------------------------- Born effective charges -------------------------- 1 O -2.4022895 0.1045544 0.3793684 0.0516512 -1.4534106 -0.0282648 0.4480676 -0.0027332 -2.4220058 2 O -1.7582693 -0.4234764 -0.2141622 -0.4763796 -2.0974308 -0.3144102 -0.2264008 -0.3866713 -2.4220058 3 O -1.6229913 0.3982768 -0.1652062 0.3453736 -2.2327088 0.3426750 -0.2216668 0.3894045 -2.4220058 4 O -2.4022895 -0.1045544 -0.3793684 -0.0516512 -1.4534106 -0.0282648 -0.4480676 -0.0027332 -2.4220058 5 O -1.6229913 -0.3982768 0.1652062 -0.3453736 -2.2327088 0.3426750 0.2216668 0.3894045 -2.4220058 6 O -1.7582693 0.4234764 0.2141622 0.4763796 -2.0974308 -0.3144102 0.2264008 -0.3866713 -2.4220058 7 O -2.4022895 0.1045544 0.3793684 0.0516512 -1.4534106 -0.0282648 0.4480676 -0.0027332 -2.4220058 8 O -1.7582693 -0.4234764 -0.2141622 -0.4763796 -2.0974308 -0.3144102 -0.2264008 -0.3866713 -2.4220058 9 O -1.6229913 0.3982768 -0.1652062 0.3453736 -2.2327088 0.3426750 -0.2216668 0.3894045 -2.4220058 10 O -2.4022895 -0.1045544 -0.3793684 -0.0516512 -1.4534106 -0.0282648 -0.4480676 -0.0027332 -2.4220058 11 O -1.7582693 0.4234764 0.2141622 0.4763796 -2.0974308 -0.3144102 0.2264008 -0.3866713 -2.4220058 12 O -1.6229913 -0.3982768 0.1652062 -0.3453736 -2.2327088 0.3426750 0.2216668 0.3894045 -2.4220058 13 Sr 2.8912962 0.0996926 -0.3263136 0.0996926 2.7761811 -0.1883973 -0.2376364 -0.1371994 2.3648525 14 Sr 2.8912962 -0.0996926 0.3263136 -0.0996926 2.7761811 -0.1883973 0.2376364 -0.1371994 2.3648525 15 Sr 2.7186236 -0.0000000 -0.0000000 -0.0000000 2.9488537 0.3767945 0.0000000 0.2743989 2.3648525 16 Sr 2.8912962 0.0996926 -0.3263136 0.0996926 2.7761811 -0.1883973 -0.2376364 -0.1371994 2.3648525 17 Sr 2.7186236 -0.0000000 -0.0000000 -0.0000000 2.9488537 0.3767945 0.0000000 0.2743989 2.3648525 18 Sr 2.8912962 -0.0996926 0.3263136 -0.0996926 2.7761811 -0.1883973 0.2376364 -0.1371994 2.3648525 19 Rh 0.9371370 0.0804447 0.0000000 -0.0804447 0.9371370 0.0000000 0.0000000 0.0000000 1.1684330 20 Rh 0.9371370 -0.0804447 0.0000000 0.0804447 0.9371370 0.0000000 0.0000000 0.0000000 1.1684330 21 Ho 2.1287474 -0.0000000 0.0000000 -0.0000000 2.1287474 0.0000000 0.0000000 0.0000000 6.2690440 22 Ho 2.1287474 -0.0000000 0.0000000 -0.0000000 2.1287474 0.0000000 0.0000000 0.0000000 6.2690440 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 290 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True ----- Solver_atoms: 1 -- 66 / 66 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.296 Solver_block: 200 / 240 - Time: 0.316 Solver_block: 240 / 240 - Time: 0.139 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.764 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 290 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:44:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:44:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.854005824562221 2.802461569459004 3.744471893333329 b -4.854005824562211 2.802461569459004 3.744471893333329 c 0.000000000000005 -5.604923138918017 3.744471893333329 Atomic positions (fractional): 1 O 0.45609383676882 0.79108281640927 0.59068483200292 15.999 2 O 0.79108281640926 0.59068483200292 0.45609383676882 15.999 3 O 0.59068483200292 0.45609383676882 0.79108281640926 15.999 4 O 0.70891718359074 0.04390616323118 0.90931516799708 15.999 5 O 0.04390616323118 0.90931516799708 0.70891718359074 15.999 6 O 0.90931516799708 0.70891718359074 0.04390616323118 15.999 7 O 0.54390616323118 0.20891718359074 0.40931516799708 15.999 8 O 0.20891718359074 0.40931516799708 0.54390616323118 15.999 9 O 0.40931516799708 0.54390616323118 0.20891718359074 15.999 10 O 0.29108281640926 0.95609383676882 0.09068483200292 15.999 11 O 0.09068483200292 0.29108281640927 0.95609383676882 15.999 12 O 0.95609383676882 0.09068483200292 0.29108281640926 15.999 13 Sr 0.25000000000000 0.61904354489145 0.88095645510855 87.620 14 Sr 0.88095645510855 0.25000000000000 0.61904354489145 87.620 15 Sr 0.61904354489145 0.88095645510855 0.25000000000000 87.620 16 Sr 0.75000000000000 0.38095645510855 0.11904354489145 87.620 17 Sr 0.38095645510855 0.11904354489145 0.75000000000000 87.620 18 Sr 0.11904354489145 0.75000000000000 0.38095645510855 87.620 19 Rh 0.50000000000000 0.50000000000000 0.50000000000000 102.906 20 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 21 Ho 0.75000000000000 0.75000000000000 0.75000000000000 164.930 22 Ho 0.25000000000000 0.25000000000000 0.25000000000000 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.708011649124433 0.000000000000000 0.000000000000000 b -4.854005824562217 8.407384708377021 0.000000000000000 c 0.000000000000000 0.000000000000000 11.233415680000000 Atomic positions (fractional): 1 O 0.84347334170848 0.02193566305741 0.61262049506034 15.999 > 1 2 O 0.17846232134893 0.15652665829151 0.61262049506034 15.999 > 2 3 O 0.97806433694259 0.82153767865107 0.61262049506034 15.999 > 3 4 O 0.15487101198441 0.64473100360925 0.55404617160633 15.999 > 4 5 O 0.48985999162485 0.84512898801559 0.55404617160633 15.999 > 5 6 O 0.35526899639075 0.51014000837515 0.55404617160633 15.999 > 6 7 O 0.15652665829151 0.97806433694259 0.38737950493966 15.999 > 7 8 O 0.82153767865107 0.84347334170848 0.38737950493966 15.999 > 8 9 O 0.02193566305741 0.17846232134893 0.38737950493966 15.999 > 9 10 O 0.84512898801559 0.35526899639075 0.44595382839367 15.999 > 10 11 O 0.64473100360925 0.48985999162485 0.44595382839367 15.999 > 11 12 O 0.51014000837515 0.15487101198441 0.44595382839367 15.999 > 12 13 O 0.51014000837515 0.35526899639075 0.94595382839367 15.999 > 1 14 O 0.84512898801559 0.48985999162485 0.94595382839367 15.999 > 2 15 O 0.64473100360925 0.15487101198441 0.94595382839367 15.999 > 3 16 O 0.82153767865107 0.97806433694259 0.88737950493966 15.999 > 4 17 O 0.15652665829151 0.17846232134893 0.88737950493966 15.999 > 5 18 O 0.02193566305741 0.84347334170848 0.88737950493966 15.999 > 6 19 O 0.82319332495818 0.31139767027592 0.72071283827300 15.999 > 7 20 O 0.48820434531774 0.17680667504182 0.72071283827300 15.999 > 8 21 O 0.68860232972408 0.51179565468226 0.72071283827300 15.999 > 9 22 O 0.51179565468226 0.68860232972408 0.77928716172700 15.999 > 10 23 O 0.31139767027592 0.82319332495818 0.77928716172700 15.999 > 11 24 O 0.17680667504182 0.48820434531774 0.77928716172700 15.999 > 12 25 O 0.17680667504182 0.68860232972408 0.27928716172700 15.999 > 1 26 O 0.51179565468226 0.82319332495818 0.27928716172700 15.999 > 2 27 O 0.31139767027592 0.48820434531774 0.27928716172700 15.999 > 3 28 O 0.48820434531774 0.31139767027592 0.22071283827300 15.999 > 4 29 O 0.82319332495818 0.51179565468226 0.22071283827300 15.999 > 5 30 O 0.68860232972408 0.17680667504182 0.22071283827300 15.999 > 6 31 O 0.48985999162485 0.64473100360925 0.05404617160633 15.999 > 7 32 O 0.15487101198441 0.51014000837515 0.05404617160633 15.999 > 8 33 O 0.35526899639075 0.84512898801559 0.05404617160633 15.999 > 9 34 O 0.17846232134893 0.02193566305741 0.11262049506034 15.999 > 10 35 O 0.97806433694259 0.15652665829151 0.11262049506034 15.999 > 11 36 O 0.84347334170848 0.82153767865107 0.11262049506034 15.999 > 12 37 Sr 0.66666666666667 0.70237687822479 0.58333333333333 87.620 > 37 38 Sr 0.29762312177521 0.96428978844188 0.58333333333333 87.620 > 38 39 Sr 0.03571021155812 0.33333333333333 0.58333333333333 87.620 > 39 40 Sr 0.33333333333333 0.29762312177521 0.41666666666667 87.620 > 40 41 Sr 0.96428978844188 0.66666666666667 0.41666666666667 87.620 > 41 42 Sr 0.70237687822479 0.03571021155812 0.41666666666667 87.620 > 42 43 Sr 0.33333333333333 0.03571021155812 0.91666666666667 87.620 > 37 44 Sr 0.96428978844188 0.29762312177521 0.91666666666667 87.620 > 38 45 Sr 0.70237687822479 0.66666666666667 0.91666666666667 87.620 > 39 46 Sr 0.00000000000000 0.63095645510855 0.75000000000000 87.620 > 40 47 Sr 0.63095645510855 0.00000000000000 0.75000000000000 87.620 > 41 48 Sr 0.36904354489145 0.36904354489145 0.75000000000000 87.620 > 42 49 Sr 0.00000000000000 0.36904354489145 0.25000000000000 87.620 > 37 50 Sr 0.63095645510855 0.63095645510855 0.25000000000000 87.620 > 38 51 Sr 0.36904354489145 0.00000000000000 0.25000000000000 87.620 > 39 52 Sr 0.66666666666667 0.96428978844188 0.08333333333333 87.620 > 40 53 Sr 0.29762312177521 0.33333333333333 0.08333333333333 87.620 > 41 54 Sr 0.03571021155812 0.70237687822479 0.08333333333333 87.620 > 42 55 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 55 56 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 56 57 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 55 58 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 56 59 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 55 60 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 56 61 Ho 0.00000000000000 0.00000000000000 0.75000000000000 164.930 > 61 62 Ho 0.00000000000000 0.00000000000000 0.25000000000000 164.930 > 62 63 Ho 0.66666666666667 0.33333333333333 0.08333333333333 164.930 > 61 64 Ho 0.66666666666667 0.33333333333333 0.58333333333333 164.930 > 62 65 Ho 0.33333333333333 0.66666666666667 0.41666666666667 164.930 > 61 66 Ho 0.33333333333333 0.66666666666667 0.91666666666667 164.930 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6324914 -0.0000000 0.0000000 0.0000000 4.6324914 0.0000000 0.0000000 0.0000000 5.5838215 -------------------------- Born effective charges -------------------------- 1 O -2.4022895 0.1045544 0.3793684 0.0516512 -1.4534106 -0.0282648 0.4480676 -0.0027332 -2.4220058 2 O -1.7582693 -0.4234764 -0.2141622 -0.4763796 -2.0974308 -0.3144102 -0.2264008 -0.3866713 -2.4220058 3 O -1.6229913 0.3982768 -0.1652062 0.3453736 -2.2327088 0.3426750 -0.2216668 0.3894045 -2.4220058 4 O -2.4022895 -0.1045544 -0.3793684 -0.0516512 -1.4534106 -0.0282648 -0.4480676 -0.0027332 -2.4220058 5 O -1.6229913 -0.3982768 0.1652062 -0.3453736 -2.2327088 0.3426750 0.2216668 0.3894045 -2.4220058 6 O -1.7582693 0.4234764 0.2141622 0.4763796 -2.0974308 -0.3144102 0.2264008 -0.3866713 -2.4220058 7 O -2.4022895 0.1045544 0.3793684 0.0516512 -1.4534106 -0.0282648 0.4480676 -0.0027332 -2.4220058 8 O -1.7582693 -0.4234764 -0.2141622 -0.4763796 -2.0974308 -0.3144102 -0.2264008 -0.3866713 -2.4220058 9 O -1.6229913 0.3982768 -0.1652062 0.3453736 -2.2327088 0.3426750 -0.2216668 0.3894045 -2.4220058 10 O -2.4022895 -0.1045544 -0.3793684 -0.0516512 -1.4534106 -0.0282648 -0.4480676 -0.0027332 -2.4220058 11 O -1.7582693 0.4234764 0.2141622 0.4763796 -2.0974308 -0.3144102 0.2264008 -0.3866713 -2.4220058 12 O -1.6229913 -0.3982768 0.1652062 -0.3453736 -2.2327088 0.3426750 0.2216668 0.3894045 -2.4220058 13 Sr 2.8912962 0.0996926 -0.3263136 0.0996926 2.7761811 -0.1883973 -0.2376364 -0.1371994 2.3648525 14 Sr 2.8912962 -0.0996926 0.3263136 -0.0996926 2.7761811 -0.1883973 0.2376364 -0.1371994 2.3648525 15 Sr 2.7186236 -0.0000000 -0.0000000 -0.0000000 2.9488537 0.3767945 0.0000000 0.2743989 2.3648525 16 Sr 2.8912962 0.0996926 -0.3263136 0.0996926 2.7761811 -0.1883973 -0.2376364 -0.1371994 2.3648525 17 Sr 2.7186236 -0.0000000 -0.0000000 -0.0000000 2.9488537 0.3767945 0.0000000 0.2743989 2.3648525 18 Sr 2.8912962 -0.0996926 0.3263136 -0.0996926 2.7761811 -0.1883973 0.2376364 -0.1371994 2.3648525 19 Rh 0.9371370 0.0804447 0.0000000 -0.0804447 0.9371370 0.0000000 0.0000000 0.0000000 1.1684330 20 Rh 0.9371370 -0.0804447 0.0000000 0.0804447 0.9371370 0.0000000 0.0000000 0.0000000 1.1684330 21 Ho 2.1287474 -0.0000000 0.0000000 -0.0000000 2.1287474 0.0000000 0.0000000 0.0000000 6.2690440 22 Ho 2.1287474 -0.0000000 0.0000000 -0.0000000 2.1287474 0.0000000 0.0000000 0.0000000 6.2690440 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zxz) -0.00000000 (zxz) -0.00000000 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:44:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:44:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.854005824562221 2.802461569459004 3.744471893333329 b -4.854005824562211 2.802461569459004 3.744471893333329 c 0.000000000000005 -5.604923138918017 3.744471893333329 Atomic positions (fractional): 1 O 0.45609383676882 0.79108281640927 0.59068483200292 15.999 2 O 0.79108281640926 0.59068483200292 0.45609383676882 15.999 3 O 0.59068483200292 0.45609383676882 0.79108281640926 15.999 4 O 0.70891718359074 0.04390616323118 0.90931516799708 15.999 5 O 0.04390616323118 0.90931516799708 0.70891718359074 15.999 6 O 0.90931516799708 0.70891718359074 0.04390616323118 15.999 7 O 0.54390616323118 0.20891718359074 0.40931516799708 15.999 8 O 0.20891718359074 0.40931516799708 0.54390616323118 15.999 9 O 0.40931516799708 0.54390616323118 0.20891718359074 15.999 10 O 0.29108281640926 0.95609383676882 0.09068483200292 15.999 11 O 0.09068483200292 0.29108281640927 0.95609383676882 15.999 12 O 0.95609383676882 0.09068483200292 0.29108281640926 15.999 13 Sr 0.25000000000000 0.61904354489145 0.88095645510855 87.620 14 Sr 0.88095645510855 0.25000000000000 0.61904354489145 87.620 15 Sr 0.61904354489145 0.88095645510855 0.25000000000000 87.620 16 Sr 0.75000000000000 0.38095645510855 0.11904354489145 87.620 17 Sr 0.38095645510855 0.11904354489145 0.75000000000000 87.620 18 Sr 0.11904354489145 0.75000000000000 0.38095645510855 87.620 19 Rh 0.50000000000000 0.50000000000000 0.50000000000000 102.906 20 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 21 Ho 0.75000000000000 0.75000000000000 0.75000000000000 164.930 22 Ho 0.25000000000000 0.25000000000000 0.25000000000000 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.708011649124433 0.000000000000000 0.000000000000000 b -4.854005824562217 8.407384708377021 0.000000000000000 c 0.000000000000000 0.000000000000000 11.233415680000000 Atomic positions (fractional): 1 O 0.84347334170848 0.02193566305741 0.61262049506034 15.999 > 1 2 O 0.17846232134893 0.15652665829151 0.61262049506034 15.999 > 2 3 O 0.97806433694259 0.82153767865107 0.61262049506034 15.999 > 3 4 O 0.15487101198441 0.64473100360925 0.55404617160633 15.999 > 4 5 O 0.48985999162485 0.84512898801559 0.55404617160633 15.999 > 5 6 O 0.35526899639075 0.51014000837515 0.55404617160633 15.999 > 6 7 O 0.15652665829151 0.97806433694259 0.38737950493966 15.999 > 7 8 O 0.82153767865107 0.84347334170848 0.38737950493966 15.999 > 8 9 O 0.02193566305741 0.17846232134893 0.38737950493966 15.999 > 9 10 O 0.84512898801559 0.35526899639075 0.44595382839367 15.999 > 10 11 O 0.64473100360925 0.48985999162485 0.44595382839367 15.999 > 11 12 O 0.51014000837515 0.15487101198441 0.44595382839367 15.999 > 12 13 O 0.51014000837515 0.35526899639075 0.94595382839367 15.999 > 1 14 O 0.84512898801559 0.48985999162485 0.94595382839367 15.999 > 2 15 O 0.64473100360925 0.15487101198441 0.94595382839367 15.999 > 3 16 O 0.82153767865107 0.97806433694259 0.88737950493966 15.999 > 4 17 O 0.15652665829151 0.17846232134893 0.88737950493966 15.999 > 5 18 O 0.02193566305741 0.84347334170848 0.88737950493966 15.999 > 6 19 O 0.82319332495818 0.31139767027592 0.72071283827300 15.999 > 7 20 O 0.48820434531774 0.17680667504182 0.72071283827300 15.999 > 8 21 O 0.68860232972408 0.51179565468226 0.72071283827300 15.999 > 9 22 O 0.51179565468226 0.68860232972408 0.77928716172700 15.999 > 10 23 O 0.31139767027592 0.82319332495818 0.77928716172700 15.999 > 11 24 O 0.17680667504182 0.48820434531774 0.77928716172700 15.999 > 12 25 O 0.17680667504182 0.68860232972408 0.27928716172700 15.999 > 1 26 O 0.51179565468226 0.82319332495818 0.27928716172700 15.999 > 2 27 O 0.31139767027592 0.48820434531774 0.27928716172700 15.999 > 3 28 O 0.48820434531774 0.31139767027592 0.22071283827300 15.999 > 4 29 O 0.82319332495818 0.51179565468226 0.22071283827300 15.999 > 5 30 O 0.68860232972408 0.17680667504182 0.22071283827300 15.999 > 6 31 O 0.48985999162485 0.64473100360925 0.05404617160633 15.999 > 7 32 O 0.15487101198441 0.51014000837515 0.05404617160633 15.999 > 8 33 O 0.35526899639075 0.84512898801559 0.05404617160633 15.999 > 9 34 O 0.17846232134893 0.02193566305741 0.11262049506034 15.999 > 10 35 O 0.97806433694259 0.15652665829151 0.11262049506034 15.999 > 11 36 O 0.84347334170848 0.82153767865107 0.11262049506034 15.999 > 12 37 Sr 0.66666666666667 0.70237687822479 0.58333333333333 87.620 > 37 38 Sr 0.29762312177521 0.96428978844188 0.58333333333333 87.620 > 38 39 Sr 0.03571021155812 0.33333333333333 0.58333333333333 87.620 > 39 40 Sr 0.33333333333333 0.29762312177521 0.41666666666667 87.620 > 40 41 Sr 0.96428978844188 0.66666666666667 0.41666666666667 87.620 > 41 42 Sr 0.70237687822479 0.03571021155812 0.41666666666667 87.620 > 42 43 Sr 0.33333333333333 0.03571021155812 0.91666666666667 87.620 > 37 44 Sr 0.96428978844188 0.29762312177521 0.91666666666667 87.620 > 38 45 Sr 0.70237687822479 0.66666666666667 0.91666666666667 87.620 > 39 46 Sr 0.00000000000000 0.63095645510855 0.75000000000000 87.620 > 40 47 Sr 0.63095645510855 0.00000000000000 0.75000000000000 87.620 > 41 48 Sr 0.36904354489145 0.36904354489145 0.75000000000000 87.620 > 42 49 Sr 0.00000000000000 0.36904354489145 0.25000000000000 87.620 > 37 50 Sr 0.63095645510855 0.63095645510855 0.25000000000000 87.620 > 38 51 Sr 0.36904354489145 0.00000000000000 0.25000000000000 87.620 > 39 52 Sr 0.66666666666667 0.96428978844188 0.08333333333333 87.620 > 40 53 Sr 0.29762312177521 0.33333333333333 0.08333333333333 87.620 > 41 54 Sr 0.03571021155812 0.70237687822479 0.08333333333333 87.620 > 42 55 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 55 56 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 56 57 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 55 58 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 56 59 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 55 60 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 56 61 Ho 0.00000000000000 0.00000000000000 0.75000000000000 164.930 > 61 62 Ho 0.00000000000000 0.00000000000000 0.25000000000000 164.930 > 62 63 Ho 0.66666666666667 0.33333333333333 0.08333333333333 164.930 > 61 64 Ho 0.66666666666667 0.33333333333333 0.58333333333333 164.930 > 62 65 Ho 0.33333333333333 0.66666666666667 0.41666666666667 164.930 > 61 66 Ho 0.33333333333333 0.66666666666667 0.91666666666667 164.930 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.6324914 -0.0000000 0.0000000 0.0000000 4.6324914 0.0000000 0.0000000 0.0000000 5.5838215 -------------------------- Born effective charges -------------------------- 1 O -2.4022895 0.1045544 0.3793684 0.0516512 -1.4534106 -0.0282648 0.4480676 -0.0027332 -2.4220058 2 O -1.7582693 -0.4234764 -0.2141622 -0.4763796 -2.0974308 -0.3144102 -0.2264008 -0.3866713 -2.4220058 3 O -1.6229913 0.3982768 -0.1652062 0.3453736 -2.2327088 0.3426750 -0.2216668 0.3894045 -2.4220058 4 O -2.4022895 -0.1045544 -0.3793684 -0.0516512 -1.4534106 -0.0282648 -0.4480676 -0.0027332 -2.4220058 5 O -1.6229913 -0.3982768 0.1652062 -0.3453736 -2.2327088 0.3426750 0.2216668 0.3894045 -2.4220058 6 O -1.7582693 0.4234764 0.2141622 0.4763796 -2.0974308 -0.3144102 0.2264008 -0.3866713 -2.4220058 7 O -2.4022895 0.1045544 0.3793684 0.0516512 -1.4534106 -0.0282648 0.4480676 -0.0027332 -2.4220058 8 O -1.7582693 -0.4234764 -0.2141622 -0.4763796 -2.0974308 -0.3144102 -0.2264008 -0.3866713 -2.4220058 9 O -1.6229913 0.3982768 -0.1652062 0.3453736 -2.2327088 0.3426750 -0.2216668 0.3894045 -2.4220058 10 O -2.4022895 -0.1045544 -0.3793684 -0.0516512 -1.4534106 -0.0282648 -0.4480676 -0.0027332 -2.4220058 11 O -1.7582693 0.4234764 0.2141622 0.4763796 -2.0974308 -0.3144102 0.2264008 -0.3866713 -2.4220058 12 O -1.6229913 -0.3982768 0.1652062 -0.3453736 -2.2327088 0.3426750 0.2216668 0.3894045 -2.4220058 13 Sr 2.8912962 0.0996926 -0.3263136 0.0996926 2.7761811 -0.1883973 -0.2376364 -0.1371994 2.3648525 14 Sr 2.8912962 -0.0996926 0.3263136 -0.0996926 2.7761811 -0.1883973 0.2376364 -0.1371994 2.3648525 15 Sr 2.7186236 -0.0000000 -0.0000000 -0.0000000 2.9488537 0.3767945 0.0000000 0.2743989 2.3648525 16 Sr 2.8912962 0.0996926 -0.3263136 0.0996926 2.7761811 -0.1883973 -0.2376364 -0.1371994 2.3648525 17 Sr 2.7186236 -0.0000000 -0.0000000 -0.0000000 2.9488537 0.3767945 0.0000000 0.2743989 2.3648525 18 Sr 2.8912962 -0.0996926 0.3263136 -0.0996926 2.7761811 -0.1883973 0.2376364 -0.1371994 2.3648525 19 Rh 0.9371370 0.0804447 0.0000000 -0.0804447 0.9371370 0.0000000 0.0000000 0.0000000 1.1684330 20 Rh 0.9371370 -0.0804447 0.0000000 0.0804447 0.9371370 0.0000000 0.0000000 0.0000000 1.1684330 21 Ho 2.1287474 -0.0000000 0.0000000 -0.0000000 2.1287474 0.0000000 0.0000000 0.0000000 6.2690440 22 Ho 2.1287474 -0.0000000 0.0000000 -0.0000000 2.1287474 0.0000000 0.0000000 0.0000000 6.2690440 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zxz) -0.00000000 (zxz) -0.00000000 (zzx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.62, Number of G-points: 287, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.846 ( 0.000 0.000 0.000) 0.000 2.846 ( 0.000 0.000 0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 3.398 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.632 ( 0.000 0.000 0.000) 0.000 3.742 ( 0.000 0.000 0.000) 0.000 3.742 ( 0.000 0.000 0.000) 0.000 3.954 ( 0.000 0.000 0.000) 0.000 4.208 ( 0.000 0.000 0.000) 0.000 4.334 ( 0.000 0.000 0.000) 0.000 4.334 ( 0.000 0.000 0.000) 0.000 4.605 ( 0.000 0.000 0.000) 0.000 4.605 ( 0.000 0.000 0.000) 0.000 4.783 ( 0.000 0.000 0.000) 0.000 4.783 ( 0.000 0.000 0.000) 0.000 5.030 ( 0.000 0.000 0.000) 0.000 5.030 ( 0.000 0.000 0.000) 0.000 5.066 ( 0.000 0.000 0.000) 0.000 5.546 ( 0.000 0.000 0.000) 0.000 5.573 ( 0.000 0.000 0.000) 0.000 5.573 ( 0.000 0.000 0.000) 0.000 5.983 ( 0.000 0.000 0.000) 0.000 5.983 ( 0.000 0.000 0.000) 0.000 6.217 ( 0.000 0.000 0.000) 0.000 6.470 ( 0.000 0.000 0.000) 0.000 6.682 ( 0.000 0.000 0.000) 0.000 6.758 ( 0.000 0.000 0.000) 0.000 7.318 ( 0.000 0.000 0.000) 0.000 7.622 ( 0.000 0.000 0.000) 0.000 7.622 ( 0.000 0.000 0.000) 0.000 8.539 ( 0.000 0.000 0.000) 0.000 9.056 ( 0.000 0.000 0.000) 0.000 9.056 ( 0.000 0.000 0.000) 0.000 9.288 ( 0.000 0.000 0.000) 0.000 9.288 ( 0.000 0.000 0.000) 0.000 10.241 ( 0.000 0.000 0.000) 0.000 10.241 ( 0.000 0.000 0.000) 0.000 11.007 ( 0.000 0.000 0.000) 0.000 11.007 ( 0.000 0.000 0.000) 0.000 11.552 ( 0.000 0.000 0.000) 0.000 11.552 ( 0.000 0.000 0.000) 0.000 11.562 ( 0.000 0.000 0.000) 0.000 11.578 ( 0.000 0.000 0.000) 0.000 11.578 ( 0.000 0.000 0.000) 0.000 12.046 ( 0.000 0.000 0.000) 0.000 12.309 ( 0.000 0.000 0.000) 0.000 12.309 ( 0.000 0.000 0.000) 0.000 13.960 ( 0.000 0.000 0.000) 0.000 14.366 ( 0.000 0.000 0.000) 0.000 14.648 ( 0.000 0.000 0.000) 0.000 14.908 ( 0.000 0.000 0.000) 0.000 14.908 ( 0.000 0.000 0.000) 0.000 15.669 ( 0.000 0.000 0.000) 0.000 15.669 ( 0.000 0.000 0.000) 0.000 15.906 ( 0.000 0.000 0.000) 0.000 15.906 ( 0.000 0.000 0.000) 0.000 15.950 ( 0.000 0.000 0.000) 0.000 16.118 ( 0.000 0.000 0.000) 0.000 16.118 ( 0.000 0.000 0.000) 0.000 16.368 ( 0.000 0.000 0.000) 0.000 17.281 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 15.499 8.948 20.676) 27.345 0.646 ( 17.194 9.927 23.971) 31.126 1.187 ( 31.112 17.962 42.941) 55.987 2.804 ( -2.348 -1.356 -4.269) 5.057 2.878 ( 2.619 1.512 -1.371) 3.321 3.307 ( -5.449 -3.146 0.814) 6.345 3.413 ( 0.261 0.150 0.707) 0.768 3.458 ( -2.523 -1.457 -1.795) 3.422 3.557 ( -1.928 -1.113 3.526) 4.170 3.616 ( -0.160 -0.092 1.863) 1.872 3.793 ( 5.215 3.011 -2.093) 6.375 3.804 ( 3.725 2.151 -1.389) 4.520 4.017 ( -2.689 -1.553 8.461) 9.013 4.192 ( -0.530 -0.306 -1.656) 1.765 4.359 ( -4.446 -2.567 1.406) 5.323 4.377 ( 2.507 1.447 1.736) 3.375 4.514 ( -4.624 -2.670 4.541) 7.010 4.529 ( -4.668 -2.695 -1.972) 5.740 4.806 ( 2.486 1.435 -4.184) 5.074 4.881 ( 6.496 3.751 -0.770) 7.541 5.002 ( 0.015 0.009 -7.762) 7.762 5.048 ( 1.437 0.830 -3.724) 4.077 5.332 ( 4.056 2.342 -9.128) 10.260 5.516 ( -1.263 -0.729 -5.549) 5.737 5.529 ( 2.307 1.332 -3.850) 4.682 5.789 ( 8.377 4.837 -22.837) 24.801 5.970 ( -1.489 -0.860 -0.395) 1.764 6.034 ( 16.115 9.304 -20.641) 27.791 6.149 ( -2.062 -1.190 -6.498) 6.920 6.352 ( -6.904 -3.986 -5.567) 9.724 6.821 ( 0.354 0.204 8.503) 8.513 7.314 ( 0.565 0.326 7.528) 7.557 7.619 ( -4.275 -2.468 5.547) 7.426 7.681 ( 2.481 1.432 5.008) 5.770 7.857 ( -21.518 -12.423 28.998) 38.187 8.532 ( -3.554 -2.052 4.396) 6.014 8.782 ( -8.237 -4.755 -15.952) 18.572 9.221 ( 5.328 3.076 -13.705) 15.022 9.284 ( 3.932 2.270 6.980) 8.326 9.527 ( 8.584 4.956 9.913) 14.019 10.194 ( -5.761 -3.326 2.416) 7.077 10.313 ( 3.037 1.753 -6.787) 7.639 11.039 ( 1.787 1.032 1.951) 2.840 11.073 ( 1.987 1.147 7.003) 7.369 11.478 ( -3.191 -1.842 2.138) 4.260 11.517 ( -1.196 -0.690 -2.466) 2.826 11.583 ( 1.627 0.940 -1.779) 2.587 11.601 ( 0.459 0.265 1.826) 1.901 11.723 ( 8.113 4.684 2.927) 9.815 12.211 ( -4.541 -2.622 -2.271) 5.714 12.303 ( 2.046 1.181 -4.356) 4.956 12.781 ( -26.214 -15.134 34.088) 45.587 14.262 ( -17.628 -10.177 33.890) 39.533 14.416 ( 1.217 0.702 5.610) 5.784 14.661 ( 3.086 1.782 -2.879) 4.581 14.917 ( 1.127 0.651 -0.240) 1.323 15.436 ( -7.214 -4.165 7.944) 11.510 15.644 ( -5.668 -3.272 -3.531) 7.436 15.648 ( -2.095 -1.210 -0.066) 2.420 15.711 ( -2.538 -1.465 -7.078) 7.661 15.833 ( 0.806 0.465 -11.907) 11.944 16.105 ( 0.560 0.323 -2.872) 2.944 16.373 ( 7.958 4.595 13.017) 15.934 16.512 ( 1.021 0.590 16.741) 16.783 17.256 ( 0.492 0.284 -4.713) 4.747 17.522 ( 16.435 9.489 -28.626) 34.346 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 15.781 9.111 20.322) 27.296 1.278 ( 17.900 10.335 20.981) 29.452 2.277 ( 25.653 14.811 38.916) 48.907 2.606 ( -8.266 -4.772 -10.897) 14.486 2.775 ( -10.040 -5.797 -6.315) 13.202 3.291 ( 5.582 3.223 0.120) 6.447 3.459 ( 2.327 1.343 2.616) 3.750 3.467 ( 1.056 0.610 4.477) 4.640 3.566 ( -0.021 -0.012 3.615) 3.615 3.731 ( 5.298 3.059 6.163) 8.684 3.815 ( 0.489 0.283 -3.584) 3.628 3.862 ( 3.868 2.233 -0.813) 4.540 4.058 ( -2.520 -1.455 4.875) 5.678 4.087 ( -8.294 -4.788 -6.551) 11.603 4.216 ( -3.379 -1.951 0.452) 3.928 4.373 ( -7.000 -4.042 -1.777) 8.276 4.483 ( 2.370 1.368 4.219) 5.029 4.515 ( -3.567 -2.060 -3.100) 5.155 4.744 ( -3.562 -2.056 -6.798) 7.946 4.862 ( 1.233 0.712 -12.505) 12.586 4.962 ( 4.605 2.659 -3.796) 6.533 5.004 ( -0.580 -0.335 -2.296) 2.392 5.374 ( 5.249 3.031 2.580) 6.587 5.396 ( 1.487 0.859 -10.060) 10.205 5.618 ( 4.056 2.341 5.897) 7.531 5.652 ( -1.717 -0.992 -8.588) 8.814 5.911 ( -2.712 -1.566 -1.537) 3.489 6.004 ( -2.852 -1.647 -7.651) 8.330 6.045 ( 7.434 4.292 -15.809) 17.989 6.132 ( -6.208 -3.584 -5.495) 9.032 6.965 ( 2.584 1.492 8.987) 9.469 7.439 ( -1.943 -1.122 11.498) 11.715 7.568 ( -6.802 -3.927 5.054) 9.340 7.820 ( 2.568 1.483 6.929) 7.537 7.839 ( -4.002 -2.311 9.293) 10.379 8.404 ( -6.951 -4.013 -17.726) 19.459 8.526 ( -4.099 -2.367 6.389) 7.952 9.064 ( -3.292 -1.901 -11.592) 12.200 9.526 ( 11.491 6.634 3.244) 13.660 9.800 ( 7.837 4.525 7.025) 11.456 10.101 ( -8.357 -4.825 5.225) 10.974 10.269 ( -0.958 -0.553 -3.469) 3.641 11.119 ( 3.065 1.770 2.835) 4.535 11.247 ( 2.673 1.543 11.966) 12.357 11.450 ( -1.882 -1.087 -3.032) 3.731 11.486 ( -0.733 -0.423 5.314) 5.381 11.591 ( 2.189 1.264 -3.082) 3.986 11.639 ( 0.836 0.483 2.144) 2.352 11.899 ( 4.172 2.409 2.495) 5.425 12.044 ( -3.914 -2.260 -9.977) 10.953 12.287 ( 5.374 3.103 -7.810) 9.975 12.677 ( -14.261 -8.234 12.215) 20.503 14.385 ( -4.021 -2.322 18.404) 18.981 14.538 ( 1.433 0.827 8.756) 8.911 14.684 ( 4.517 2.608 -6.087) 8.016 14.937 ( 1.074 0.620 -1.528) 1.968 15.390 ( -5.884 -3.397 5.596) 8.803 15.415 ( -3.622 -2.091 -9.937) 10.781 15.584 ( -4.180 -2.413 -0.247) 4.833 15.586 ( -1.801 -1.040 -8.742) 8.986 15.812 ( 2.472 1.427 1.291) 3.133 16.065 ( 0.443 0.256 -5.040) 5.066 16.664 ( 2.651 1.531 15.552) 15.851 16.785 ( 4.801 2.772 16.284) 17.202 17.181 ( 0.593 0.342 -8.833) 8.859 17.451 ( 5.046 2.913 -16.038) 17.063 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 15.310 8.839 19.184) 26.088 1.870 ( 17.835 10.297 16.179) 26.189 2.210 ( -12.896 -7.446 -16.486) 22.216 2.390 ( -16.490 -9.521 -10.977) 21.979 3.130 ( 14.837 8.566 28.573) 33.316 3.410 ( 5.049 2.915 -2.523) 6.353 3.504 ( -1.744 -1.007 2.909) 3.538 3.588 ( 2.623 1.514 -3.683) 4.769 3.692 ( 5.913 3.414 3.970) 7.898 3.729 ( -1.920 -1.108 0.867) 2.380 3.840 ( -6.213 -3.587 -3.861) 8.147 3.889 ( -1.970 -1.138 -1.068) 2.513 3.982 ( 9.877 5.702 4.406) 12.226 4.057 ( 1.846 1.066 7.593) 7.887 4.199 ( 0.900 0.520 -1.528) 1.848 4.236 ( -4.491 -2.593 1.459) 5.387 4.289 ( -7.177 -4.144 -11.560) 14.224 4.418 ( -11.873 -6.855 -16.617) 21.543 4.598 ( 0.893 0.516 8.318) 8.381 4.730 ( -0.458 -0.265 -10.222) 10.236 5.002 ( 3.109 1.795 -1.469) 3.879 5.020 ( -0.331 -0.191 2.238) 2.270 5.373 ( 3.220 1.859 -0.372) 3.737 5.476 ( -0.961 -0.555 -5.986) 6.088 5.593 ( 4.689 2.707 5.659) 7.832 5.742 ( -1.436 -0.829 1.283) 2.097 5.863 ( 0.154 0.089 -3.335) 3.339 5.892 ( 0.257 0.148 3.176) 3.190 5.919 ( -6.272 -3.621 -0.138) 7.244 6.007 ( 2.593 1.497 -13.210) 13.545 7.146 ( 6.430 3.712 5.543) 9.266 7.349 ( -10.512 -6.069 0.690) 12.157 7.685 ( 6.239 3.602 8.089) 10.832 7.876 ( -5.789 -3.342 2.941) 7.303 7.923 ( -0.957 -0.552 10.313) 10.372 8.079 ( 0.272 0.157 -19.942) 19.945 8.599 ( 0.126 0.073 12.340) 12.341 8.822 ( -4.162 -2.403 -13.750) 14.566 9.776 ( 10.806 6.239 0.710) 12.498 9.945 ( -3.694 -2.133 -0.039) 4.266 10.050 ( -0.446 -0.258 9.026) 9.041 10.181 ( -2.933 -1.694 -4.453) 5.595 11.226 ( 3.840 2.217 3.015) 5.362 11.334 ( -3.660 -2.113 -1.306) 4.424 11.478 ( 2.419 1.396 8.803) 9.235 11.575 ( -0.210 -0.121 0.229) 0.333 11.590 ( 2.595 1.498 3.928) 4.940 11.683 ( 1.005 0.580 0.012) 1.160 11.847 ( -2.828 -1.633 -6.490) 7.265 11.885 ( -1.982 -1.144 -5.919) 6.346 12.371 ( 9.757 5.633 -3.118) 11.690 12.535 ( -10.699 -6.177 4.035) 12.996 14.551 ( -0.717 -0.414 13.570) 13.596 14.663 ( 3.141 1.814 -9.606) 10.268 14.687 ( 1.746 1.008 10.087) 10.287 14.860 ( -2.675 -1.545 -8.286) 8.843 15.328 ( 4.199 2.424 -5.055) 7.005 15.358 ( -4.785 -2.763 5.704) 7.942 15.473 ( 0.233 0.135 -5.305) 5.312 15.490 ( -4.472 -2.582 0.146) 5.166 15.899 ( 1.709 0.987 5.039) 5.412 15.994 ( -0.538 -0.310 -5.953) 5.985 16.884 ( 0.297 0.171 14.809) 14.813 17.055 ( 0.316 0.183 -12.223) 12.228 17.076 ( 4.103 2.369 14.695) 15.440 17.305 ( -0.472 -0.272 -14.028) 14.038 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -0.000 15.332 25.137) 29.444 0.981 ( -0.000 13.724 28.442) 31.580 1.803 ( -0.000 19.633 54.885) 58.291 2.789 ( 0.000 0.249 -5.314) 5.320 2.844 ( 0.000 1.520 0.045) 1.520 3.367 ( -0.000 -2.204 2.340) 3.214 3.390 ( 0.000 -3.362 -1.417) 3.649 3.411 ( 0.000 -1.944 -3.985) 4.434 3.569 ( -0.000 -0.772 1.803) 1.962 3.649 ( -0.000 0.059 4.207) 4.208 3.752 ( 0.000 3.081 -3.072) 4.351 3.784 ( 0.000 4.047 -1.914) 4.476 4.147 ( -0.000 -5.745 10.366) 11.851 4.164 ( 0.000 -0.334 -3.091) 3.109 4.335 ( -0.000 -4.997 2.811) 5.733 4.392 ( -0.000 -6.589 -1.395) 6.735 4.483 ( -0.000 -7.927 0.411) 7.938 4.641 ( 0.000 7.407 1.162) 7.497 4.808 ( -0.000 5.403 4.085) 6.773 4.824 ( 0.000 1.132 -18.594) 18.628 4.847 ( 0.000 5.478 -2.722) 6.117 5.071 ( 0.000 2.618 -0.240) 2.629 5.241 ( 0.000 16.820 -10.240) 19.692 5.438 ( 0.000 1.134 -7.720) 7.803 5.470 ( 0.000 3.579 -13.612) 14.075 5.522 ( 0.000 3.230 0.113) 3.232 5.938 ( 0.000 -3.156 -1.909) 3.688 5.939 ( 0.000 -3.467 -1.842) 3.926 6.054 ( 0.000 -2.635 -7.729) 8.166 6.255 ( 0.000 -6.035 -8.814) 10.683 6.928 ( -0.000 0.320 7.798) 7.804 7.427 ( -0.000 -1.009 10.972) 11.018 7.709 ( -0.000 1.694 5.106) 5.379 7.728 ( -0.000 0.629 5.252) 5.289 8.008 ( -0.000 -15.191 0.251) 15.193 8.606 ( -0.000 -4.175 6.803) 7.982 8.622 ( 0.000 -8.956 -17.553) 19.706 9.028 ( 0.000 11.635 -12.618) 17.164 9.347 ( -0.000 -6.505 10.128) 12.037 9.656 ( -0.000 10.810 7.524) 13.171 10.187 ( -0.000 -6.945 1.277) 7.062 10.325 ( 0.000 5.001 -0.199) 5.005 11.052 ( -0.000 -4.724 6.202) 7.796 11.207 ( -0.000 4.689 10.620) 11.609 11.470 ( -0.000 -1.675 -0.075) 1.677 11.497 ( 0.000 -1.081 -4.090) 4.230 11.617 ( 0.000 3.161 0.558) 3.210 11.621 ( -0.000 1.689 3.611) 3.986 11.757 ( -0.000 6.798 5.741) 8.898 12.167 ( 0.000 0.083 -10.081) 10.081 12.170 ( 0.000 -2.704 -8.241) 8.674 12.986 ( -0.000 -15.722 2.871) 15.982 14.482 ( -0.000 -0.418 8.425) 8.436 14.612 ( 0.000 3.701 -4.936) 6.170 14.640 ( -0.000 -20.446 18.996) 27.908 14.949 ( -0.000 2.828 1.020) 3.006 15.393 ( -0.000 -15.390 1.952) 15.514 15.519 ( 0.000 -6.075 -13.791) 15.070 15.663 ( 0.000 0.093 -4.106) 4.107 15.713 ( -0.000 -0.097 3.709) 3.711 15.820 ( 0.000 4.882 -7.139) 8.648 16.225 ( -0.000 -6.552 8.855) 11.015 16.370 ( -0.000 4.353 10.132) 11.027 16.730 ( -0.000 -0.212 17.583) 17.585 17.170 ( 0.000 3.457 -9.197) 9.825 17.236 ( 0.000 22.070 -15.896) 27.199 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 4.322 13.479 24.594) 28.376 1.495 ( 6.500 12.711 24.927) 28.726 2.593 ( -10.708 -1.618 -5.800) 12.285 2.712 ( 9.072 13.489 41.843) 44.890 2.838 ( -8.023 -1.290 0.378) 8.135 3.244 ( 0.123 0.685 -3.188) 3.263 3.421 ( 5.849 0.997 -1.606) 6.147 3.468 ( 6.188 0.220 1.575) 6.389 3.614 ( 0.130 -0.925 3.793) 3.906 3.675 ( 3.073 1.201 -2.434) 4.100 3.768 ( 1.388 1.109 -3.461) 3.890 3.845 ( 4.144 3.210 6.099) 8.042 4.055 ( -6.586 -4.821 -5.901) 10.071 4.149 ( -1.723 -3.737 0.244) 4.122 4.244 ( -4.356 -4.967 -0.777) 6.652 4.379 ( -0.234 -6.525 -1.184) 6.636 4.410 ( -3.358 -5.557 -0.255) 6.498 4.592 ( -0.609 2.103 -4.112) 4.658 4.629 ( -2.281 1.263 -10.208) 10.535 4.873 ( -1.343 2.819 -1.685) 3.548 4.932 ( -4.779 8.808 2.417) 10.308 5.053 ( -2.433 3.740 2.678) 5.203 5.282 ( 0.951 1.542 -6.502) 6.749 5.326 ( 6.732 8.459 -4.003) 11.528 5.473 ( 8.376 0.774 -7.906) 11.544 5.616 ( 4.658 6.037 -0.257) 7.629 5.858 ( 0.365 -4.695 -3.558) 5.902 5.891 ( 0.874 -4.132 -0.652) 4.274 5.930 ( -1.438 -2.513 -6.175) 6.820 6.082 ( -2.024 -5.803 -6.599) 9.018 7.023 ( 2.045 1.155 3.807) 4.474 7.562 ( 1.642 -2.421 10.234) 10.644 7.655 ( -8.605 -7.095 -1.596) 11.266 7.851 ( 4.228 5.040 1.239) 6.694 7.909 ( 1.333 -0.551 0.075) 1.444 8.261 ( -8.250 -10.041 -12.951) 18.347 8.643 ( -1.157 -5.415 7.904) 9.651 8.933 ( -1.895 1.870 -11.848) 12.143 9.478 ( 6.552 0.595 5.975) 8.887 9.851 ( 3.255 8.741 4.737) 10.462 10.137 ( -0.577 -7.797 1.439) 7.949 10.328 ( -4.410 3.788 -0.070) 5.814 11.109 ( 2.495 -5.042 5.980) 8.210 11.387 ( -0.855 -3.469 5.205) 6.313 11.429 ( 0.965 3.467 4.028) 5.402 11.498 ( 2.553 2.284 -0.901) 3.542 11.651 ( -1.116 4.079 1.911) 4.641 11.674 ( -2.450 3.018 4.870) 6.232 11.890 ( 1.430 -0.449 -0.170) 1.508 11.967 ( -4.135 -1.035 -9.343) 10.269 12.121 ( 6.491 3.911 -6.372) 9.901 12.826 ( -6.738 -10.103 -0.131) 12.145 14.587 ( 0.477 1.224 0.623) 1.454 14.595 ( 0.630 0.544 4.562) 4.637 14.707 ( -2.729 -2.415 12.880) 13.385 14.950 ( -3.468 2.372 -1.877) 4.602 15.263 ( -0.621 -5.459 -6.584) 8.575 15.377 ( 5.421 -6.442 -5.200) 9.896 15.576 ( -6.508 -1.068 0.237) 6.599 15.693 ( -7.351 2.070 -1.053) 7.710 15.831 ( 3.162 1.668 4.083) 5.426 16.109 ( -10.717 -1.535 2.892) 11.206 16.699 ( 15.468 -2.488 7.494) 17.367 16.941 ( 0.900 -0.955 14.162) 14.223 17.071 ( 0.431 3.102 -9.418) 9.925 17.252 ( 2.132 11.297 -10.379) 15.489 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 7.253 11.431 22.476) 26.238 2.000 ( 8.679 11.766 20.088) 24.845 2.211 ( -18.020 -5.328 -11.139) 21.845 2.483 ( -21.566 -6.046 -9.120) 24.183 3.313 ( 5.205 2.311 -2.776) 6.336 3.360 ( 6.537 3.794 15.023) 16.818 3.481 ( 5.774 -0.963 -3.131) 6.639 3.545 ( -1.091 0.141 -3.246) 3.427 3.659 ( 2.515 1.370 4.812) 5.600 3.746 ( 1.223 0.743 -3.860) 4.117 3.811 ( -2.934 -5.107 -0.892) 5.957 3.906 ( 3.088 4.449 8.925) 10.440 3.946 ( 1.554 0.865 -0.340) 1.811 4.104 ( 5.633 -0.498 5.101) 7.616 4.156 ( -3.452 -1.559 -10.624) 11.279 4.188 ( -1.104 -0.434 -4.448) 4.603 4.342 ( -4.918 -1.107 5.587) 7.525 4.406 ( -11.107 -4.638 -5.686) 13.312 4.656 ( -1.111 -2.391 1.733) 3.155 4.768 ( -4.992 0.705 6.846) 8.503 4.995 ( 1.009 6.805 0.190) 6.882 5.080 ( -2.640 2.924 0.239) 3.946 5.344 ( 5.898 3.235 0.750) 6.769 5.390 ( 3.225 3.255 -6.014) 7.560 5.576 ( 7.493 4.183 2.263) 8.875 5.674 ( 7.108 2.365 -8.265) 11.155 5.756 ( -3.947 -3.473 -5.137) 7.350 5.825 ( 1.048 -2.500 -4.496) 5.250 5.939 ( 0.466 -4.984 -1.468) 5.217 6.000 ( 2.853 -2.067 11.687) 12.206 7.108 ( 5.377 2.386 -1.411) 6.050 7.380 ( -8.575 -7.523 -8.851) 14.439 7.664 ( 4.977 -4.139 -1.625) 6.674 7.855 ( -0.477 6.245 -13.112) 14.531 7.970 ( -6.979 -7.419 4.494) 11.133 8.031 ( 4.287 4.546 3.471) 7.147 8.694 ( -1.099 -4.774 -1.008) 5.002 8.761 ( -3.324 -3.365 5.623) 7.348 9.653 ( 9.688 3.038 -1.065) 10.209 9.964 ( -1.565 -0.701 1.299) 2.151 10.094 ( 1.424 -0.877 -0.462) 1.735 10.264 ( -7.722 2.794 0.553) 8.231 11.177 ( 4.694 -4.604 1.144) 6.673 11.302 ( -1.396 -5.814 -0.619) 6.012 11.526 ( 0.617 4.051 -4.071) 5.776 11.602 ( -0.475 3.106 7.595) 8.219 11.644 ( -1.278 -0.998 -5.950) 6.167 11.740 ( -3.500 3.064 6.112) 7.681 11.819 ( -0.716 -0.176 -5.483) 5.532 11.843 ( 0.361 1.321 3.291) 3.565 12.265 ( 7.449 5.021 0.881) 9.027 12.643 ( -7.615 -6.849 -0.274) 10.245 14.554 ( 0.003 4.543 -7.833) 9.055 14.724 ( 0.317 -1.234 10.876) 10.950 14.799 ( -5.946 -2.246 -8.058) 10.263 14.829 ( -1.437 1.842 10.349) 10.609 15.228 ( 3.729 1.679 -2.718) 4.910 15.365 ( 4.403 -3.127 -2.152) 5.814 15.497 ( -5.551 -1.757 4.757) 7.519 15.582 ( -7.614 1.056 -0.439) 7.699 15.954 ( 0.869 -0.171 4.394) 4.483 15.997 ( -4.740 0.286 2.441) 5.340 16.839 ( 5.425 -3.709 -10.307) 12.224 16.976 ( 3.651 -2.537 -1.368) 4.652 17.157 ( 2.122 2.876 2.729) 4.497 17.251 ( -0.689 6.390 4.465) 7.826 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( -21.189 -5.990 -12.210) 25.178 1.937 ( -24.932 -4.947 -13.539) 28.799 2.369 ( 7.360 9.698 18.103) 21.816 2.453 ( 8.597 10.356 16.111) 20.994 3.025 ( -21.119 -6.639 -17.524) 28.235 3.420 ( 0.115 -4.030 -4.757) 6.236 3.457 ( 1.309 0.312 -1.266) 1.848 3.588 ( -5.544 -6.867 -9.733) 13.138 3.661 ( -4.052 -3.209 -5.749) 7.731 3.729 ( 12.477 4.771 3.362) 13.774 3.765 ( 2.510 0.897 3.921) 4.741 3.887 ( 2.573 2.640 -0.317) 3.701 3.927 ( -2.746 -1.867 -10.064) 10.597 4.035 ( -7.080 -6.032 -1.649) 9.446 4.197 ( 1.361 -1.770 0.959) 2.430 4.238 ( -1.338 0.339 1.399) 1.966 4.346 ( 4.897 2.101 8.757) 10.251 4.566 ( 5.142 7.213 18.217) 20.257 4.619 ( -1.521 4.453 2.981) 5.570 4.904 ( -1.236 1.832 13.222) 13.405 5.013 ( -1.716 1.735 -1.214) 2.726 5.065 ( -2.222 1.902 -0.282) 2.938 5.393 ( 4.204 0.089 2.192) 4.742 5.515 ( 5.191 2.538 2.619) 6.344 5.543 ( -4.147 -2.728 -6.881) 8.485 5.647 ( -0.013 -2.005 -8.090) 8.335 5.765 ( 12.171 3.655 -2.722) 12.997 5.836 ( 2.132 2.791 2.453) 4.284 5.924 ( 2.793 -2.329 2.861) 4.627 6.232 ( 1.038 -4.367 20.834) 21.313 7.088 ( -5.631 -4.644 -11.695) 13.786 7.178 ( 8.887 3.625 -8.512) 12.828 7.515 ( 2.434 -3.899 -16.785) 17.403 7.824 ( -0.393 0.985 -0.571) 1.205 7.869 ( -4.602 -1.305 -2.737) 5.511 8.211 ( 7.933 6.099 0.883) 10.046 8.552 ( -6.097 -6.086 6.168) 10.596 8.930 ( 4.662 0.883 10.953) 11.937 9.738 ( 5.743 -3.998 -8.447) 10.969 9.877 ( -2.265 -3.157 1.455) 4.149 10.050 ( -7.132 2.330 -5.251) 9.158 10.251 ( -0.754 4.987 3.395) 6.080 11.122 ( 2.186 -8.315 -6.225) 10.614 11.311 ( 1.612 -2.947 3.943) 5.180 11.442 ( -4.464 4.282 -8.446) 10.469 11.523 ( -1.664 -1.266 -4.701) 5.145 11.637 ( -1.248 0.576 -0.806) 1.594 11.708 ( -3.237 3.479 0.169) 4.755 11.910 ( 2.135 -0.198 5.438) 5.846 11.971 ( 1.188 3.282 9.794) 10.397 12.381 ( 5.901 3.181 -4.623) 8.143 12.494 ( -7.102 -4.772 2.362) 8.876 14.441 ( -5.087 1.044 -8.640) 10.081 14.600 ( -2.920 -0.589 -8.088) 8.619 14.830 ( -3.611 0.067 8.107) 8.875 14.951 ( 0.076 1.498 7.157) 7.312 15.234 ( 2.383 -1.055 -4.373) 5.091 15.413 ( 3.464 -0.293 2.852) 4.497 15.501 ( -4.541 3.855 2.057) 6.302 15.532 ( 1.458 -0.951 4.846) 5.149 15.887 ( -3.500 -1.626 -0.545) 3.898 16.104 ( -0.664 1.450 9.310) 9.446 16.680 ( 0.529 -1.182 -14.879) 14.935 16.884 ( -0.052 -4.671 -12.755) 13.583 17.217 ( -1.842 2.082 6.680) 7.236 17.439 ( 3.904 2.054 9.616) 10.579 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( -23.165 -4.333 -10.572) 25.830 1.359 ( -27.307 -2.066 -10.553) 29.348 2.277 ( -37.478 -8.487 -17.730) 42.320 2.710 ( 4.174 5.826 9.737) 12.091 2.824 ( 5.350 7.500 12.548) 15.567 3.295 ( -4.476 -6.140 -9.448) 12.124 3.356 ( 4.123 -4.374 -3.362) 6.887 3.445 ( -0.910 1.228 -3.209) 3.555 3.549 ( -2.929 -0.585 -1.360) 3.282 3.702 ( -6.930 -1.937 -5.798) 9.241 3.829 ( 3.813 -0.546 -0.504) 3.885 3.890 ( -1.483 1.383 1.069) 2.292 3.989 ( 1.214 -3.223 -0.794) 3.534 4.031 ( 12.612 5.570 3.270) 14.170 4.216 ( -1.499 -0.403 0.370) 1.596 4.270 ( 7.927 -2.336 -0.374) 8.273 4.425 ( -0.719 -3.416 2.602) 4.354 4.628 ( -5.997 6.822 -1.223) 9.165 4.866 ( -1.124 4.018 10.162) 10.985 5.002 ( -0.916 -1.132 5.258) 5.456 5.052 ( -1.300 -0.578 1.780) 2.278 5.079 ( -0.903 4.460 7.631) 8.885 5.347 ( 0.063 -0.943 -5.880) 5.955 5.502 ( 0.216 -3.455 -8.037) 8.750 5.563 ( 1.221 0.917 9.960) 10.076 5.675 ( 7.025 2.866 2.595) 8.019 5.899 ( 0.928 1.225 1.276) 1.998 5.993 ( 15.419 2.829 0.943) 15.705 6.040 ( 5.239 0.431 5.185) 7.384 6.477 ( -5.672 -6.027 31.553) 32.620 6.856 ( -2.368 -1.905 -10.253) 10.693 7.205 ( 11.411 4.597 -16.841) 20.856 7.325 ( 2.964 -2.369 -16.098) 16.539 7.751 ( -3.583 -1.286 -3.827) 5.398 7.767 ( -2.931 0.279 -4.173) 5.107 8.347 ( 8.151 3.183 -3.803) 9.541 8.645 ( 0.937 -1.019 17.062) 17.118 9.115 ( 3.643 4.461 2.125) 6.140 9.558 ( -4.868 -11.665 -2.682) 12.921 9.839 ( -11.313 3.177 -6.837) 13.595 9.941 ( 7.064 -0.443 -0.958) 7.143 10.341 ( 0.763 4.543 3.258) 5.642 11.014 ( 2.168 -6.901 -4.498) 8.518 11.256 ( -7.992 2.249 -3.116) 8.868 11.386 ( 2.846 -1.244 -1.232) 3.342 11.484 ( 1.442 0.622 -1.019) 1.872 11.605 ( -1.511 0.816 -1.645) 2.378 11.689 ( -4.139 1.813 1.180) 4.671 11.914 ( -3.237 -1.505 -1.060) 3.724 12.143 ( 0.883 0.952 8.676) 8.772 12.365 ( 3.701 1.375 -10.195) 10.933 12.419 ( -3.559 -1.420 0.756) 3.906 14.234 ( -7.031 -0.977 -7.982) 10.682 14.486 ( -2.493 0.342 -4.417) 5.084 14.821 ( -6.882 -0.718 3.827) 7.908 14.998 ( -3.376 1.430 1.743) 4.060 15.220 ( 5.613 -2.958 -2.591) 6.853 15.513 ( 4.207 2.256 2.111) 5.219 15.559 ( 1.986 4.708 2.907) 5.879 15.635 ( 3.889 -0.113 4.122) 5.669 15.849 ( -1.557 -2.289 3.614) 4.553 16.208 ( -3.742 2.194 9.750) 10.672 16.488 ( -1.023 -0.709 -12.421) 12.483 16.626 ( -5.090 -4.797 -14.222) 15.849 17.281 ( -1.125 0.460 4.338) 4.506 17.616 ( 3.454 0.630 7.929) 8.671 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( -24.851 0.000 0.000) 24.851 0.866 ( -29.018 0.000 0.000) 29.018 1.449 ( -47.406 0.000 0.000) 47.406 2.831 ( 1.348 -0.000 -0.000) 1.348 2.942 ( -4.784 0.000 0.000) 4.784 3.224 ( 6.487 -0.000 -0.000) 6.487 3.396 ( 6.320 -0.000 -0.000) 6.320 3.412 ( -0.946 0.000 0.000) 0.946 3.519 ( -1.102 0.000 0.000) 1.102 3.593 ( -0.691 0.000 0.000) 0.691 3.853 ( -0.490 0.000 0.000) 0.490 3.868 ( -4.187 0.000 0.000) 4.187 3.955 ( -0.754 0.000 0.000) 0.754 4.201 ( -0.226 0.000 0.000) 0.226 4.264 ( 9.307 -0.000 -0.000) 9.307 4.368 ( 7.149 -0.000 -0.000) 7.149 4.415 ( 1.889 -0.000 -0.000) 1.889 4.532 ( -6.005 0.000 0.000) 6.005 4.921 ( -4.566 0.000 0.000) 4.566 4.937 ( -5.781 0.000 0.000) 5.781 5.065 ( -0.947 0.000 0.000) 0.947 5.115 ( -2.729 0.000 0.000) 2.729 5.379 ( 2.926 -0.000 -0.000) 2.926 5.474 ( 5.232 -0.000 -0.000) 5.232 5.621 ( -2.532 0.000 0.000) 2.532 5.847 ( 8.647 -0.000 -0.000) 8.647 5.919 ( 1.715 -0.000 -0.000) 1.715 6.158 ( 4.060 -0.000 -0.000) 4.060 6.243 ( 13.964 -0.000 -0.000) 13.964 6.757 ( -0.287 0.000 0.000) 0.287 6.788 ( -5.032 0.000 0.000) 5.032 7.031 ( 6.346 -0.000 -0.000) 6.346 7.263 ( 3.000 -0.000 -0.000) 3.000 7.670 ( -2.827 0.000 0.000) 2.827 7.682 ( -3.570 0.000 0.000) 3.570 8.440 ( 6.216 -0.000 -0.000) 6.216 8.869 ( 7.550 -0.000 -0.000) 7.550 9.128 ( 0.579 -0.000 -0.000) 0.579 9.435 ( -5.075 0.000 0.000) 5.075 9.600 ( -13.950 0.000 0.000) 13.950 10.061 ( 9.658 -0.000 -0.000) 9.658 10.413 ( 1.495 -0.000 -0.000) 1.495 10.979 ( 1.841 -0.000 -0.000) 1.841 11.129 ( -7.395 0.000 0.000) 7.395 11.414 ( 3.114 -0.000 -0.000) 3.114 11.518 ( 3.074 -0.000 -0.000) 3.074 11.571 ( -1.582 0.000 0.000) 1.582 11.645 ( -3.810 0.000 0.000) 3.810 11.809 ( -7.788 0.000 0.000) 7.788 12.136 ( -4.838 0.000 0.000) 4.838 12.356 ( -3.553 0.000 0.000) 3.553 12.372 ( 5.500 -0.000 -0.000) 5.500 14.060 ( -6.572 0.000 0.000) 6.572 14.417 ( -2.904 0.000 0.000) 2.904 14.741 ( -6.003 0.000 0.000) 6.003 14.957 ( -3.394 0.000 0.000) 3.394 15.284 ( 6.745 -0.000 -0.000) 6.745 15.602 ( 4.235 -0.000 -0.000) 4.235 15.636 ( 2.362 -0.000 -0.000) 2.362 15.752 ( 6.140 -0.000 -0.000) 6.140 15.872 ( 1.468 -0.000 -0.000) 1.468 16.266 ( -5.685 0.000 0.000) 5.685 16.333 ( -9.406 0.000 0.000) 9.406 16.380 ( -0.773 0.000 0.000) 0.773 17.295 ( -0.888 0.000 0.000) 0.888 17.739 ( 3.703 -0.000 -0.000) 3.703 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( -0.000 12.966 22.436) 25.913 1.890 ( -0.000 11.490 25.481) 27.952 2.584 ( 0.000 -4.064 -7.241) 8.303 2.952 ( -0.000 3.387 5.467) 6.431 3.136 ( 0.000 -4.351 -18.383) 18.891 3.183 ( -0.000 0.165 9.567) 9.568 3.293 ( -0.000 2.437 7.659) 8.038 3.519 ( -0.000 4.602 14.399) 15.116 3.660 ( -0.000 4.013 2.935) 4.972 3.663 ( -0.000 4.554 2.692) 5.290 3.738 ( 0.000 1.153 -1.095) 1.590 3.938 ( -0.000 3.829 8.862) 9.654 4.020 ( 0.000 -6.007 -4.635) 7.588 4.052 ( 0.000 -2.363 -7.972) 8.315 4.150 ( 0.000 -6.250 -3.774) 7.301 4.366 ( 0.000 -4.377 -2.901) 5.251 4.420 ( -0.000 -7.185 -0.708) 7.220 4.448 ( 0.000 4.618 -7.268) 8.611 4.705 ( -0.000 -0.886 10.562) 10.599 4.908 ( -0.000 1.870 4.190) 4.589 5.047 ( 0.000 6.149 -10.321) 12.013 5.126 ( 0.000 5.863 1.135) 5.972 5.236 ( 0.000 1.735 -3.768) 4.149 5.290 ( 0.000 1.136 -4.215) 4.365 5.368 ( -0.000 8.875 6.740) 11.144 5.571 ( 0.000 2.788 -8.607) 9.048 5.801 ( 0.000 -4.003 -1.443) 4.255 5.844 ( 0.000 -4.342 -3.715) 5.714 5.860 ( -0.000 -3.137 5.353) 6.204 5.969 ( 0.000 -3.723 -5.319) 6.492 7.030 ( 0.000 0.995 -1.243) 1.593 7.546 ( 0.000 -11.376 -8.904) 14.447 7.607 ( 0.000 -4.824 -3.975) 6.251 7.866 ( 0.000 7.377 -6.457) 9.804 7.878 ( 0.000 7.906 -0.236) 7.909 8.145 ( -0.000 -13.478 2.335) 13.679 8.666 ( -0.000 -5.602 3.430) 6.569 8.865 ( 0.000 -3.200 -1.466) 3.520 9.495 ( -0.000 2.843 1.263) 3.111 9.957 ( -0.000 8.323 3.521) 9.038 10.082 ( -0.000 -6.690 -0.740) 6.731 10.387 ( 0.000 2.746 -0.217) 2.755 11.107 ( -0.000 -6.081 3.082) 6.818 11.332 ( 0.000 -5.013 -3.402) 6.059 11.491 ( -0.000 2.147 2.168) 3.051 11.604 ( -0.000 3.429 10.420) 10.970 11.662 ( 0.000 1.657 -3.323) 3.713 11.819 ( -0.000 2.048 2.172) 2.985 11.830 ( 0.000 0.320 -3.496) 3.511 11.861 ( 0.000 0.752 -5.869) 5.917 12.130 ( -0.000 5.964 6.703) 8.972 12.763 ( 0.000 -7.930 -3.468) 8.655 14.551 ( 0.000 6.792 -6.466) 9.377 14.704 ( -0.000 -2.703 10.339) 10.687 14.858 ( -0.000 2.059 9.482) 9.703 14.949 ( 0.000 -1.494 -6.537) 6.705 15.180 ( 0.000 1.833 -3.890) 4.300 15.235 ( -0.000 -6.869 0.193) 6.871 15.610 ( -0.000 -1.775 0.334) 1.806 15.754 ( 0.000 3.051 -3.044) 4.310 15.879 ( -0.000 0.048 9.633) 9.633 16.280 ( -0.000 -7.860 4.959) 9.294 16.530 ( 0.000 0.620 -2.767) 2.835 16.938 ( 0.000 3.122 -13.002) 13.372 17.103 ( -0.000 -1.111 11.980) 12.031 17.283 ( 0.000 9.293 -0.493) 9.306 ======================= Grid point 17 (12/44) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.184 ( 2.711 10.713 19.447) 22.368 2.236 ( -5.455 1.354 5.016) 7.534 2.377 ( -7.756 3.909 7.529) 11.494 2.646 ( -20.884 -1.569 -10.169) 23.281 3.199 ( 9.675 2.874 -0.239) 10.095 3.246 ( 9.654 -4.340 -1.730) 10.725 3.433 ( 3.269 2.275 2.986) 4.978 3.464 ( 1.405 -4.973 -6.885) 8.608 3.658 ( -1.276 0.142 -7.414) 7.524 3.737 ( -0.720 0.359 -2.182) 2.325 3.803 ( -4.114 -4.196 -4.062) 7.143 3.868 ( -1.427 -2.915 -4.006) 5.156 4.074 ( -3.307 0.402 -2.965) 4.459 4.114 ( -5.329 -2.599 -0.646) 5.964 4.162 ( 2.554 1.538 6.196) 6.876 4.218 ( 2.861 11.477 20.614) 23.767 4.412 ( 1.495 -3.677 0.032) 3.969 4.444 ( 0.302 3.578 1.612) 3.936 4.740 ( -7.826 -4.415 3.488) 9.639 4.935 ( -3.181 1.494 8.852) 9.524 5.057 ( 2.090 4.534 3.150) 5.903 5.165 ( -4.749 4.715 -1.004) 6.767 5.220 ( 4.949 1.700 -4.405) 6.840 5.310 ( 5.379 1.400 0.375) 5.571 5.479 ( 4.109 0.064 -7.373) 8.441 5.548 ( 4.588 4.440 -1.531) 6.566 5.720 ( -2.104 -5.426 -5.848) 8.251 5.790 ( 2.428 -2.559 2.031) 4.070 5.877 ( -2.332 1.153 0.792) 2.719 6.047 ( 8.598 -1.114 10.785) 13.838 7.016 ( 2.448 1.010 -5.130) 5.773 7.257 ( -4.428 -8.620 -14.009) 17.034 7.438 ( 1.397 -4.395 -15.955) 16.609 7.858 ( -1.801 3.956 -0.941) 4.448 7.980 ( 6.610 7.309 -3.388) 10.421 8.068 ( -6.204 -7.896 4.969) 11.204 8.661 ( 0.964 -4.308 0.966) 4.519 8.865 ( -1.164 -7.602 12.917) 15.033 9.527 ( 4.457 4.864 -7.943) 10.325 9.990 ( -2.732 -5.245 -0.160) 5.916 10.079 ( 1.933 5.591 1.030) 6.004 10.377 ( -3.842 2.203 0.112) 4.430 11.053 ( 1.565 -6.082 -5.522) 8.362 11.277 ( 0.334 -5.765 2.628) 6.344 11.521 ( -0.452 6.103 -5.982) 8.558 11.562 ( -0.745 -4.963 -2.157) 5.463 11.691 ( -2.322 0.758 -4.204) 4.862 11.775 ( -0.380 2.928 3.997) 4.969 11.861 ( 0.707 2.786 4.544) 5.376 11.963 ( -0.530 3.703 8.024) 8.853 12.272 ( 1.937 2.953 4.818) 5.974 12.642 ( -2.552 -5.347 -2.609) 6.473 14.526 ( -0.688 6.554 -5.777) 8.764 14.765 ( -6.366 -2.740 -5.110) 8.611 14.832 ( 0.997 -1.236 6.918) 7.098 14.987 ( -1.020 2.685 7.909) 8.415 15.180 ( 0.950 0.434 -1.369) 1.722 15.251 ( 6.039 -0.708 -0.298) 6.088 15.582 ( -2.494 -2.041 1.435) 3.528 15.704 ( -6.328 2.463 0.290) 6.796 16.033 ( -0.125 -0.886 10.028) 10.068 16.141 ( -9.090 -2.015 3.172) 9.836 16.577 ( 8.678 -3.550 -8.088) 12.382 16.804 ( 2.509 1.348 -13.254) 13.556 17.231 ( 1.101 -0.336 7.404) 7.492 17.364 ( 0.077 5.490 3.767) 6.658 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( -21.169 -3.645 -7.571) 22.776 2.122 ( -22.736 -1.725 -9.436) 24.677 2.564 ( 4.223 8.903 14.517) 17.546 2.740 ( -0.451 10.401 21.430) 23.825 3.148 ( -10.107 -4.461 -4.017) 11.755 3.295 ( -7.124 -4.440 -7.829) 11.479 3.373 ( 7.626 -0.838 -1.815) 7.884 3.417 ( -0.964 -6.285 -13.773) 15.170 3.605 ( -0.427 -2.602 -3.701) 4.544 3.624 ( 8.058 2.898 0.980) 8.620 3.744 ( 3.293 0.029 -2.350) 4.046 3.850 ( -2.997 -2.670 -5.756) 7.017 3.908 ( 0.559 3.763 3.880) 5.434 4.067 ( -2.918 -1.875 -2.063) 4.035 4.236 ( -8.235 -1.919 0.770) 8.491 4.278 ( -3.735 -2.666 1.626) 4.869 4.425 ( 1.010 2.093 4.409) 4.984 4.712 ( 1.007 1.970 4.683) 5.179 4.783 ( 5.759 9.899 15.183) 19.018 5.034 ( 0.364 0.856 2.380) 2.556 5.070 ( -2.382 -0.320 -1.078) 2.634 5.152 ( -5.458 5.595 7.404) 10.766 5.252 ( 7.102 -3.209 -5.073) 9.299 5.461 ( 3.375 -0.857 -3.669) 5.058 5.477 ( 5.127 1.234 -0.671) 5.316 5.538 ( 3.488 -4.228 -1.608) 5.712 5.629 ( 3.414 1.375 -0.905) 3.790 5.846 ( 6.472 -1.710 -0.021) 6.694 5.925 ( -1.249 4.793 3.715) 6.192 6.365 ( 11.702 -1.989 16.252) 20.125 6.963 ( -3.533 -3.401 -10.982) 12.028 6.987 ( 2.355 0.708 -9.084) 9.411 7.238 ( 2.567 -3.273 -13.187) 13.827 7.824 ( -2.196 1.824 -3.573) 4.573 7.948 ( -8.079 -3.945 1.947) 9.199 8.101 ( 7.880 4.335 -2.614) 9.366 8.665 ( -0.105 -4.047 5.597) 6.907 9.032 ( 2.051 -1.426 15.578) 15.777 9.478 ( 5.745 0.606 -15.326) 16.378 9.907 ( -3.003 -3.466 0.849) 4.664 10.120 ( -3.930 3.160 -0.704) 5.092 10.345 ( -2.769 2.717 1.247) 4.075 10.947 ( 2.062 -5.454 -5.624) 8.101 11.295 ( 2.165 -3.603 2.599) 4.942 11.453 ( -0.008 1.730 -5.140) 5.423 11.481 ( -5.180 -0.126 -2.215) 5.635 11.654 ( -0.835 1.543 -0.707) 1.892 11.809 ( -3.618 2.659 2.162) 4.984 11.941 ( 0.310 -0.008 2.735) 2.753 12.090 ( 1.663 2.395 6.498) 7.122 12.328 ( -0.545 0.902 -0.612) 1.218 12.549 ( -2.975 -2.864 0.059) 4.129 14.483 ( -5.644 4.154 -3.045) 7.640 14.562 ( -5.572 -2.741 -4.584) 7.718 14.938 ( 0.880 0.830 4.914) 5.061 15.061 ( -2.297 1.096 4.950) 5.566 15.161 ( 0.167 -0.910 -2.891) 3.035 15.354 ( 6.860 0.647 0.540) 6.912 15.556 ( -1.149 -1.588 1.709) 2.601 15.642 ( -5.915 2.719 1.625) 6.710 15.972 ( -7.562 -2.476 3.474) 8.682 16.247 ( 1.152 2.087 10.022) 10.302 16.495 ( 0.923 -1.033 -9.583) 9.682 16.681 ( 1.988 -2.547 -11.984) 12.412 17.308 ( -0.125 0.562 3.457) 3.505 17.479 ( 3.945 1.786 3.976) 5.879 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( -23.957 0.000 0.000) 23.957 1.689 ( -26.283 0.000 0.000) 26.283 2.709 ( -35.713 0.000 0.000) 35.713 2.762 ( 2.709 -0.000 -0.000) 2.709 3.040 ( -2.437 0.000 0.000) 2.437 3.096 ( 2.173 -0.000 -0.000) 2.173 3.242 ( 3.234 -0.000 -0.000) 3.234 3.432 ( 1.572 -0.000 -0.000) 1.572 3.565 ( -1.185 0.000 0.000) 1.185 3.739 ( 5.495 -0.000 -0.000) 5.495 3.780 ( -5.497 0.000 0.000) 5.497 3.862 ( 11.464 -0.000 -0.000) 11.464 3.945 ( -5.248 0.000 0.000) 5.248 3.982 ( 2.389 -0.000 -0.000) 2.389 4.157 ( 2.352 -0.000 -0.000) 2.352 4.247 ( -2.302 0.000 0.000) 2.302 4.462 ( -1.412 0.000 0.000) 1.412 4.741 ( -4.452 0.000 0.000) 4.452 5.010 ( 3.033 -0.000 -0.000) 3.033 5.045 ( -2.779 0.000 0.000) 2.779 5.045 ( -0.265 0.000 0.000) 0.265 5.168 ( 0.065 -0.000 -0.000) 0.065 5.321 ( 3.102 -0.000 -0.000) 3.102 5.323 ( -0.548 0.000 0.000) 0.548 5.548 ( 9.286 -0.000 -0.000) 9.286 5.661 ( -0.015 0.000 0.000) 0.015 5.768 ( 16.133 -0.000 -0.000) 16.133 5.922 ( 1.119 -0.000 -0.000) 1.119 5.988 ( 5.345 -0.000 -0.000) 5.345 6.708 ( 12.957 -0.000 -0.000) 12.957 6.822 ( -1.797 0.000 0.000) 1.797 6.894 ( -1.921 0.000 0.000) 1.921 7.170 ( 3.058 -0.000 -0.000) 3.058 7.761 ( -3.035 0.000 0.000) 3.035 7.831 ( -6.839 0.000 0.000) 6.839 8.219 ( 8.040 -0.000 -0.000) 8.040 8.720 ( 2.690 -0.000 -0.000) 2.690 9.166 ( -2.387 0.000 0.000) 2.387 9.425 ( 6.976 -0.000 -0.000) 6.976 9.878 ( 0.419 -0.000 -0.000) 0.419 10.000 ( -11.466 0.000 0.000) 11.466 10.366 ( 1.104 -0.000 -0.000) 1.104 10.915 ( 2.276 -0.000 -0.000) 2.276 11.333 ( 2.698 -0.000 -0.000) 2.698 11.368 ( -7.629 0.000 0.000) 7.629 11.443 ( 1.670 -0.000 -0.000) 1.670 11.635 ( -2.214 0.000 0.000) 2.214 11.773 ( -4.503 0.000 0.000) 4.503 11.940 ( -1.711 0.000 0.000) 1.711 12.203 ( 4.933 -0.000 -0.000) 4.933 12.274 ( -4.015 0.000 0.000) 4.015 12.491 ( -4.160 0.000 0.000) 4.160 14.326 ( -10.954 0.000 0.000) 10.954 14.492 ( -1.695 0.000 0.000) 1.695 14.944 ( -5.508 0.000 0.000) 5.508 15.085 ( -4.024 0.000 0.000) 4.024 15.115 ( 3.255 -0.000 -0.000) 3.255 15.458 ( 5.746 -0.000 -0.000) 5.746 15.564 ( 1.335 -0.000 -0.000) 1.335 15.629 ( 0.477 -0.000 -0.000) 0.477 15.906 ( -3.951 0.000 0.000) 3.951 16.354 ( 0.008 -0.000 -0.000) 0.008 16.420 ( -1.689 0.000 0.000) 1.689 16.543 ( -3.553 0.000 0.000) 3.553 17.326 ( -0.901 0.000 0.000) 0.901 17.589 ( 5.817 -0.000 -0.000) 5.817 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( 0.000 -3.369 -7.227) 7.974 2.492 ( 0.000 -0.272 -3.040) 3.052 2.497 ( -0.000 10.026 17.399) 20.080 2.869 ( -0.000 7.867 15.293) 17.198 3.088 ( 0.000 1.127 -1.981) 2.279 3.150 ( 0.000 -4.837 -3.479) 5.959 3.305 ( 0.000 -3.283 -1.529) 3.621 3.478 ( -0.000 1.366 2.746) 3.067 3.515 ( 0.000 -5.662 -18.362) 19.215 3.613 ( 0.000 -1.817 -4.838) 5.168 3.778 ( 0.000 -1.588 -1.836) 2.427 3.901 ( -0.000 5.420 2.426) 5.938 4.066 ( 0.000 -5.818 -1.781) 6.084 4.084 ( 0.000 -3.337 -7.461) 8.173 4.238 ( -0.000 3.569 6.301) 7.241 4.366 ( -0.000 -4.601 7.093) 8.454 4.437 ( 0.000 4.853 -3.978) 6.275 4.631 ( -0.000 11.869 19.647) 22.954 4.766 ( 0.000 -2.367 -3.293) 4.056 5.074 ( 0.000 -1.911 -5.532) 5.853 5.080 ( -0.000 0.505 2.574) 2.623 5.170 ( -0.000 -1.247 9.822) 9.901 5.221 ( -0.000 4.643 3.656) 5.910 5.355 ( 0.000 2.637 -3.837) 4.656 5.410 ( -0.000 2.828 3.381) 4.408 5.499 ( 0.000 3.646 -1.807) 4.069 5.599 ( 0.000 -7.842 -6.211) 10.004 5.730 ( 0.000 -2.401 -0.824) 2.539 5.982 ( -0.000 -0.973 2.589) 2.765 6.068 ( -0.000 3.857 7.687) 8.600 6.944 ( 0.000 0.310 -3.996) 4.008 7.050 ( 0.000 -6.156 -11.286) 12.856 7.201 ( 0.000 -3.245 -12.981) 13.381 7.895 ( 0.000 5.658 -5.856) 8.143 7.931 ( -0.000 0.817 2.115) 2.267 8.119 ( -0.000 -4.679 3.018) 5.567 8.625 ( -0.000 -2.141 0.298) 2.162 9.005 ( -0.000 -9.037 19.219) 21.238 9.391 ( 0.000 6.951 -16.547) 17.948 9.964 ( -0.000 -3.269 -0.323) 3.285 10.139 ( -0.000 4.044 2.385) 4.694 10.420 ( 0.000 1.421 0.014) 1.421 10.912 ( 0.000 -4.703 -6.163) 7.753 11.263 ( -0.000 -3.555 1.999) 4.079 11.448 ( 0.000 -0.527 -4.962) 4.990 11.579 ( -0.000 1.060 1.160) 1.572 11.647 ( 0.000 1.107 -3.708) 3.869 11.868 ( -0.000 2.118 3.685) 4.250 11.933 ( -0.000 1.322 4.062) 4.272 12.072 ( -0.000 2.302 4.493) 5.048 12.339 ( -0.000 1.077 3.574) 3.732 12.588 ( 0.000 -2.968 -2.221) 3.707 14.519 ( 0.000 4.583 -3.654) 5.861 14.749 ( 0.000 -2.345 -3.018) 3.822 14.899 ( -0.000 0.867 5.250) 5.321 15.098 ( -0.000 1.270 4.992) 5.151 15.142 ( 0.000 -2.328 -1.208) 2.623 15.210 ( 0.000 2.361 -0.235) 2.372 15.591 ( -0.000 -0.889 -0.118) 0.897 15.784 ( -0.000 1.655 1.157) 2.020 16.184 ( -0.000 0.756 12.005) 12.028 16.235 ( -0.000 -4.380 0.793) 4.451 16.389 ( 0.000 -1.633 -2.640) 3.104 16.613 ( 0.000 1.625 -15.311) 15.397 17.291 ( -0.000 -0.657 4.072) 4.125 17.435 ( -0.000 3.008 1.958) 3.589 ======================= Grid point 25 (16/44) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( -14.636 0.000 0.000) 14.636 2.337 ( -15.079 0.000 0.000) 15.079 2.706 ( 0.948 -0.000 -0.000) 0.948 3.045 ( 1.734 -0.000 -0.000) 1.734 3.078 ( -0.857 0.000 0.000) 0.857 3.172 ( -3.234 0.000 0.000) 3.234 3.226 ( 7.617 -0.000 -0.000) 7.617 3.445 ( 12.561 -0.000 -0.000) 12.561 3.465 ( -5.925 0.000 0.000) 5.925 3.579 ( 0.318 -0.000 -0.000) 0.318 3.749 ( -1.941 0.000 0.000) 1.941 3.870 ( -10.142 0.000 0.000) 10.142 3.964 ( -0.478 0.000 0.000) 0.478 4.044 ( 0.625 -0.000 -0.000) 0.625 4.299 ( -0.595 0.000 0.000) 0.595 4.399 ( -6.958 0.000 0.000) 6.958 4.424 ( 2.513 -0.000 -0.000) 2.513 4.709 ( 1.811 -0.000 -0.000) 1.811 4.938 ( 1.068 -0.000 -0.000) 1.068 4.961 ( 5.156 -0.000 -0.000) 5.156 5.085 ( -0.519 0.000 0.000) 0.519 5.173 ( -4.398 0.000 0.000) 4.398 5.337 ( 4.882 -0.000 -0.000) 4.882 5.379 ( -5.432 0.000 0.000) 5.432 5.391 ( 2.363 -0.000 -0.000) 2.363 5.483 ( -0.435 0.000 0.000) 0.435 5.582 ( 5.454 -0.000 -0.000) 5.454 5.748 ( 4.435 -0.000 -0.000) 4.435 5.985 ( -0.793 0.000 0.000) 0.793 6.252 ( 13.487 -0.000 -0.000) 13.487 6.917 ( -0.076 0.000 0.000) 0.076 6.923 ( -2.846 0.000 0.000) 2.846 7.102 ( 1.269 -0.000 -0.000) 1.269 7.847 ( -2.922 0.000 0.000) 2.922 8.003 ( 5.886 -0.000 -0.000) 5.886 8.060 ( -6.891 0.000 0.000) 6.891 8.645 ( 2.970 -0.000 -0.000) 2.970 9.200 ( 5.049 -0.000 -0.000) 5.049 9.231 ( -1.459 0.000 0.000) 1.459 9.933 ( -1.960 0.000 0.000) 1.960 10.172 ( -0.828 0.000 0.000) 0.828 10.404 ( -2.745 0.000 0.000) 2.745 10.857 ( 1.353 -0.000 -0.000) 1.353 11.270 ( 1.229 -0.000 -0.000) 1.229 11.416 ( 0.351 -0.000 -0.000) 0.351 11.547 ( -4.543 0.000 0.000) 4.543 11.652 ( 1.413 -0.000 -0.000) 1.413 11.884 ( -2.376 0.000 0.000) 2.376 11.963 ( -0.305 0.000 0.000) 0.305 12.118 ( 0.989 -0.000 -0.000) 0.989 12.356 ( -1.438 0.000 0.000) 1.438 12.556 ( -0.598 0.000 0.000) 0.598 14.515 ( -0.142 0.000 0.000) 0.142 14.646 ( -8.854 0.000 0.000) 8.854 14.953 ( 1.538 -0.000 -0.000) 1.538 15.129 ( 0.907 -0.000 -0.000) 0.907 15.134 ( -1.293 0.000 0.000) 1.293 15.261 ( 5.609 -0.000 -0.000) 5.609 15.577 ( -1.134 0.000 0.000) 1.134 15.753 ( -5.686 0.000 0.000) 5.686 16.120 ( -9.648 0.000 0.000) 9.648 16.299 ( 2.730 -0.000 -0.000) 2.730 16.449 ( -0.397 0.000 0.000) 0.397 16.496 ( 6.239 -0.000 -0.000) 6.239 17.323 ( 0.979 -0.000 -0.000) 0.979 17.470 ( 1.453 -0.000 -0.000) 1.453 ======================= Grid point 57 (17/44) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -0.000 0.000 31.934) 31.934 1.239 ( -0.000 0.000 31.934) 31.934 2.372 ( -0.000 0.000 56.590) 56.590 2.798 ( -0.000 0.000 -0.090) 0.090 2.798 ( 0.000 0.000 -0.090) 0.090 3.352 ( 0.000 -0.000 -3.780) 3.780 3.398 ( 0.000 -0.000 -2.668) 2.668 3.478 ( 0.000 -0.000 -3.108) 3.108 3.478 ( 0.000 -0.000 -3.108) 3.108 3.715 ( 0.000 -0.000 -1.113) 1.113 3.715 ( 0.000 -0.000 -1.113) 1.113 3.722 ( -0.000 0.000 7.109) 7.109 4.119 ( 0.000 -0.000 -5.143) 5.143 4.389 ( 0.000 -0.000 -4.616) 4.616 4.389 ( 0.000 -0.000 -4.616) 4.616 4.410 ( -0.000 0.000 16.394) 16.394 4.550 ( 0.000 -0.000 -18.781) 18.781 4.556 ( 0.000 -0.000 -2.734) 2.734 4.556 ( 0.000 -0.000 -2.734) 2.734 4.809 ( -0.000 0.000 5.608) 5.608 4.809 ( -0.000 0.000 5.608) 5.608 5.055 ( -0.000 0.000 1.692) 1.692 5.055 ( -0.000 0.000 1.692) 1.692 5.373 ( 0.000 -0.000 -7.108) 7.108 5.373 ( 0.000 -0.000 -7.108) 7.108 5.384 ( 0.000 -0.000 -3.948) 3.948 5.943 ( 0.000 -0.000 -2.488) 2.488 5.943 ( 0.000 -0.000 -2.488) 2.488 5.986 ( 0.000 -0.000 -6.317) 6.317 6.157 ( 0.000 -0.000 -12.136) 12.136 6.993 ( -0.000 0.000 3.042) 3.042 7.592 ( -0.000 0.000 13.088) 13.088 7.740 ( -0.000 0.000 0.228) 0.228 7.740 ( 0.000 0.000 0.228) 0.228 8.018 ( 0.000 -0.000 -14.698) 14.698 8.667 ( 0.000 -0.000 -8.957) 8.957 8.667 ( 0.000 -0.000 -8.957) 8.957 8.734 ( -0.000 0.000 7.044) 7.044 9.581 ( -0.000 0.000 6.771) 6.771 9.581 ( -0.000 0.000 6.771) 6.771 10.276 ( -0.000 0.000 0.611) 0.611 10.276 ( 0.000 0.000 0.611) 0.611 11.249 ( -0.000 0.000 9.366) 9.366 11.249 ( -0.000 0.000 9.366) 9.366 11.457 ( 0.000 -0.000 -2.726) 2.726 11.457 ( 0.000 -0.000 -2.726) 2.726 11.640 ( -0.000 0.000 3.774) 3.774 11.640 ( -0.000 0.000 3.774) 3.774 11.808 ( -0.000 0.000 12.536) 12.536 12.043 ( 0.000 -0.000 -12.098) 12.098 12.043 ( 0.000 -0.000 -12.098) 12.098 13.036 ( 0.000 -0.000 -8.667) 8.667 14.510 ( 0.000 -0.000 -5.934) 5.934 14.585 ( -0.000 0.000 9.861) 9.861 14.928 ( -0.000 0.000 0.976) 0.976 14.928 ( -0.000 0.000 0.976) 0.976 15.353 ( 0.000 -0.000 -16.360) 16.360 15.592 ( 0.000 -0.000 -6.495) 6.495 15.592 ( 0.000 -0.000 -6.495) 6.495 15.745 ( -0.000 0.000 3.597) 3.597 15.745 ( -0.000 0.000 3.597) 3.597 16.534 ( -0.000 0.000 11.829) 11.829 16.534 ( -0.000 0.000 11.829) 11.829 16.715 ( 0.000 -0.000 -3.756) 3.756 16.944 ( -0.000 0.000 15.402) 15.402 17.042 ( 0.000 -0.000 -11.508) 11.508 ======================= Grid point 58 (18/44) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 3.153 1.820 30.454) 30.671 1.709 ( 4.995 2.884 28.817) 29.388 2.623 ( -12.507 -7.221 -2.218) 14.611 2.876 ( -3.980 -2.298 0.816) 4.668 3.117 ( 6.804 3.928 40.045) 40.809 3.189 ( -3.044 -1.758 -8.224) 8.944 3.371 ( 6.080 3.510 1.929) 7.281 3.453 ( 3.386 1.955 -3.314) 5.125 3.570 ( 8.062 4.654 -2.264) 9.580 3.673 ( -2.353 -1.359 1.641) 3.174 3.704 ( 0.543 0.314 -3.450) 3.507 3.875 ( 4.337 2.504 7.185) 8.758 4.033 ( -2.571 -1.484 -4.085) 5.050 4.210 ( -4.154 -2.399 -9.968) 11.062 4.265 ( -5.484 -3.166 -3.781) 7.376 4.306 ( -5.905 -3.409 -10.780) 12.755 4.492 ( -3.722 -2.149 0.873) 4.385 4.529 ( 0.452 0.261 -3.172) 3.214 4.696 ( 4.582 2.645 15.174) 16.070 4.862 ( -4.592 -2.651 -0.117) 5.304 4.866 ( -0.143 -0.083 5.134) 5.137 5.104 ( -2.175 -1.256 6.645) 7.103 5.157 ( 7.193 4.153 -2.385) 8.641 5.191 ( 1.179 0.681 -5.077) 5.256 5.385 ( 6.197 3.578 -4.286) 8.342 5.450 ( 8.045 4.645 -6.428) 11.297 5.879 ( -2.171 -1.253 -2.371) 3.450 5.883 ( -2.558 -1.477 -5.367) 6.126 5.940 ( 1.886 1.089 2.011) 2.964 6.009 ( 0.209 0.120 -10.352) 10.355 7.017 ( 1.548 0.894 -1.320) 2.222 7.661 ( -6.339 -3.660 -10.411) 12.727 7.691 ( 1.682 0.971 -12.480) 12.630 7.736 ( -1.029 -0.594 9.821) 9.892 7.843 ( 4.320 2.494 -7.409) 8.932 8.362 ( -12.639 -7.297 -0.695) 14.611 8.763 ( 5.407 3.122 -4.149) 7.497 8.800 ( -1.422 -0.821 6.668) 6.867 9.557 ( -1.881 -1.086 3.153) 3.829 9.787 ( 6.736 3.889 3.901) 8.701 10.231 ( -2.168 -1.252 -2.075) 3.251 10.292 ( -1.139 -0.658 0.947) 1.621 11.250 ( -2.496 -1.441 3.418) 4.471 11.359 ( 0.990 0.572 -4.396) 4.543 11.441 ( 0.579 0.334 -0.945) 1.158 11.526 ( 2.725 1.573 10.059) 10.540 11.676 ( -1.181 -0.682 4.398) 4.605 11.732 ( -0.038 -0.022 9.398) 9.398 11.863 ( -1.869 -1.079 -10.507) 10.727 11.863 ( -1.640 -0.947 -8.570) 8.776 12.050 ( 5.792 3.344 8.802) 11.055 12.873 ( -4.588 -2.649 -7.697) 9.344 14.457 ( 1.974 1.140 -5.918) 6.342 14.731 ( 1.100 0.635 10.779) 10.854 14.908 ( -4.092 -2.362 4.840) 6.763 14.910 ( -2.527 -1.459 -1.271) 3.183 15.169 ( 0.323 0.186 -9.660) 9.668 15.447 ( -2.737 -1.580 -4.740) 5.697 15.553 ( -0.139 -0.080 -2.295) 2.300 15.713 ( -5.627 -3.249 4.260) 7.770 15.882 ( 3.682 2.126 7.365) 8.504 16.278 ( -17.179 -9.918 7.317) 21.143 16.847 ( 4.575 2.641 -11.496) 12.652 16.881 ( 9.626 5.558 10.938) 15.595 16.924 ( 6.898 3.983 -10.627) 13.281 17.119 ( 0.507 0.293 11.617) 11.632 ======================= Grid point 59 (19/44) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( 5.546 3.202 26.771) 27.527 2.150 ( 5.153 2.975 22.420) 23.196 2.267 ( -18.547 -10.708 -2.020) 21.512 2.494 ( -19.668 -11.355 -12.477) 25.912 3.245 ( 4.244 2.451 -0.376) 4.915 3.423 ( 6.940 4.007 2.456) 8.382 3.461 ( 0.067 0.039 -2.152) 2.154 3.493 ( 2.496 1.441 -3.762) 4.739 3.646 ( 0.532 0.307 -6.944) 6.972 3.693 ( 0.962 0.556 3.740) 3.901 3.893 ( -6.377 -3.682 -2.594) 7.807 3.916 ( -5.840 -3.372 -6.502) 9.368 3.986 ( -2.664 -1.538 -14.853) 15.168 4.014 ( 13.600 7.852 26.066) 30.431 4.135 ( -1.621 -0.936 -0.851) 2.056 4.201 ( 2.227 1.286 6.216) 6.727 4.452 ( -2.374 -1.371 4.548) 5.310 4.459 ( -8.381 -4.839 -0.645) 9.699 4.705 ( -6.155 -3.553 0.265) 7.112 4.921 ( -1.482 -0.856 9.116) 9.276 4.963 ( 2.723 1.572 10.293) 10.763 5.041 ( -0.748 -0.432 -2.795) 2.925 5.243 ( 6.775 3.912 -3.576) 8.602 5.330 ( 6.216 3.589 3.552) 8.009 5.497 ( 7.925 4.575 -8.587) 12.549 5.500 ( 8.265 4.772 -1.590) 9.676 5.727 ( -5.326 -3.075 -6.604) 9.024 5.824 ( -1.700 -0.981 -1.110) 2.255 5.911 ( 1.876 1.083 -6.766) 7.104 6.142 ( 7.907 4.565 12.430) 15.423 7.021 ( 3.144 1.815 -5.415) 6.519 7.324 ( -8.251 -4.764 -15.630) 18.305 7.505 ( 1.554 0.897 -19.653) 19.735 7.794 ( 1.047 0.605 -0.286) 1.243 7.938 ( 6.733 3.887 0.880) 7.824 8.137 ( -11.607 -6.701 1.631) 13.501 8.779 ( -3.415 -1.972 5.133) 6.473 8.877 ( 0.716 0.413 6.661) 6.712 9.577 ( 4.280 2.471 -4.352) 6.586 9.937 ( 4.219 2.436 2.209) 5.349 10.138 ( -3.524 -2.034 -3.283) 5.228 10.254 ( -3.695 -2.133 0.853) 4.351 11.249 ( 1.016 0.587 -2.206) 2.499 11.291 ( -0.904 -0.522 -5.099) 5.205 11.434 ( -0.617 -0.356 -0.858) 1.116 11.620 ( -4.124 -2.381 -2.315) 5.295 11.662 ( 1.105 0.638 4.371) 4.553 11.677 ( -1.983 -1.145 -9.266) 9.545 11.877 ( 1.803 1.041 6.348) 6.681 11.883 ( 1.389 0.802 11.176) 11.291 12.247 ( 3.564 2.058 5.670) 7.006 12.694 ( -5.097 -2.943 -4.553) 7.441 14.427 ( 1.467 0.847 -4.490) 4.798 14.754 ( -7.047 -4.069 -5.834) 10.013 14.873 ( -0.384 -0.222 8.650) 8.661 14.938 ( -0.662 -0.382 7.852) 7.889 15.156 ( 3.541 2.045 -2.035) 4.568 15.376 ( 0.388 0.224 -1.844) 1.898 15.530 ( -0.094 -0.054 -2.306) 2.308 15.646 ( -7.315 -4.223 6.618) 10.731 16.059 ( 2.602 1.502 10.057) 10.496 16.076 ( -11.092 -6.404 4.563) 13.597 16.691 ( 0.081 0.047 -14.670) 14.670 16.910 ( 3.466 2.001 -12.031) 12.679 17.153 ( 4.359 2.517 8.487) 9.868 17.281 ( 4.479 2.586 7.577) 9.174 ======================= Grid point 60 (20/44) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( -22.413 -12.940 -2.727) 26.024 1.929 ( -22.060 -12.736 -9.691) 27.254 2.518 ( 5.118 2.955 19.746) 20.611 2.561 ( 6.063 3.500 20.581) 21.739 3.036 ( -21.280 -12.286 -6.363) 25.383 3.413 ( -1.811 -1.046 -2.708) 3.422 3.425 ( -0.405 -0.234 -6.123) 6.141 3.571 ( 0.622 0.359 -5.767) 5.811 3.620 ( -1.950 -1.126 -5.370) 5.823 3.639 ( 3.195 1.844 -4.154) 5.555 3.794 ( 0.203 0.117 -9.952) 9.954 3.804 ( 3.414 1.971 5.834) 7.042 3.839 ( 1.649 0.952 -2.735) 3.332 4.101 ( -4.075 -2.353 -0.929) 4.797 4.262 ( -5.103 -2.946 1.452) 6.069 4.278 ( -2.277 -1.315 1.828) 3.203 4.389 ( 4.272 2.466 5.785) 7.603 4.676 ( 8.768 5.062 15.909) 18.857 4.677 ( -4.103 -2.369 7.360) 8.753 4.997 ( 0.102 0.059 6.951) 6.952 5.039 ( 2.381 1.375 1.053) 2.944 5.053 ( -1.263 -0.729 2.830) 3.184 5.411 ( 7.052 4.072 4.771) 9.438 5.437 ( 0.717 0.414 -8.360) 8.401 5.522 ( 1.349 0.779 -1.967) 2.509 5.574 ( 1.408 0.813 -3.527) 3.884 5.639 ( 10.171 5.872 -2.118) 11.934 5.807 ( 2.259 1.304 0.564) 2.669 5.930 ( 4.584 2.646 -1.381) 5.470 6.496 ( 7.652 4.418 17.715) 19.797 6.988 ( -5.977 -3.451 -13.819) 15.446 6.989 ( 3.616 2.088 -11.072) 11.833 7.304 ( 2.007 1.159 -16.086) 16.252 7.774 ( 0.319 0.184 -4.519) 4.534 7.940 ( -9.098 -5.253 -0.180) 10.507 8.097 ( 7.893 4.557 1.106) 9.181 8.802 ( -6.090 -3.516 14.449) 16.070 8.969 ( 2.918 1.685 0.377) 3.391 9.597 ( 7.515 4.339 -11.466) 14.379 9.963 ( -5.697 -3.289 2.469) 7.026 10.025 ( -4.453 -2.571 -1.398) 5.328 10.226 ( 1.129 0.652 1.835) 2.251 11.183 ( -0.587 -0.339 -9.307) 9.332 11.212 ( -1.424 -0.822 -3.263) 3.653 11.417 ( 0.310 0.179 0.253) 0.439 11.523 ( -4.014 -2.318 0.310) 4.646 11.590 ( 0.033 0.019 -2.217) 2.218 11.712 ( -0.909 -0.525 3.384) 3.543 11.955 ( -0.272 -0.157 1.846) 1.872 12.062 ( 3.139 1.812 9.676) 10.333 12.310 ( -0.068 -0.039 -1.292) 1.294 12.569 ( -4.401 -2.541 -0.949) 5.169 14.380 ( -3.325 -1.920 -1.891) 4.279 14.555 ( -5.310 -3.066 -3.754) 7.189 14.934 ( -2.428 -1.402 5.444) 6.123 15.024 ( -1.064 -0.614 5.531) 5.666 15.183 ( 2.108 1.217 -2.568) 3.538 15.427 ( 4.143 2.392 1.726) 5.086 15.467 ( -1.742 -1.006 -3.206) 3.784 15.643 ( -2.454 -1.417 8.049) 8.534 15.963 ( -6.116 -3.531 4.284) 8.260 16.223 ( -0.023 -0.013 11.103) 11.103 16.507 ( -0.436 -0.252 -12.730) 12.740 16.759 ( -1.826 -1.054 -13.410) 13.574 17.275 ( 0.599 0.346 4.646) 4.697 17.477 ( 6.678 3.855 4.194) 8.777 ======================= Grid point 61 (21/44) ======================= q-point: (-0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( -23.377 -13.497 3.542) 27.225 1.433 ( -23.442 -13.534 3.736) 27.325 2.390 ( -34.165 -19.725 -2.911) 39.558 2.785 ( 2.002 1.156 8.809) 9.107 2.908 ( 4.465 2.578 15.834) 16.652 3.242 ( -4.268 -2.464 -12.094) 13.059 3.351 ( 0.498 0.287 -3.237) 3.288 3.472 ( -2.779 -1.604 1.948) 3.754 3.520 ( -1.683 -0.972 -0.773) 2.091 3.646 ( -3.773 -2.178 -5.878) 7.317 3.773 ( 7.349 4.243 -3.946) 9.358 3.848 ( 1.479 0.854 0.055) 1.709 4.002 ( 8.288 4.785 5.730) 11.155 4.036 ( -1.874 -1.082 -0.751) 2.291 4.233 ( -2.315 -1.337 -0.108) 2.676 4.260 ( 3.565 2.058 -3.342) 5.302 4.424 ( -1.060 -0.612 -3.397) 3.610 4.694 ( -6.206 -3.583 11.062) 13.181 4.933 ( 0.803 0.463 5.681) 5.756 5.059 ( 2.150 1.241 0.224) 2.492 5.112 ( -3.588 -2.071 -0.150) 4.146 5.145 ( 0.113 0.065 12.794) 12.795 5.270 ( 2.743 1.583 -4.324) 5.360 5.405 ( 0.941 0.544 -9.775) 9.835 5.618 ( 7.073 4.084 -1.197) 8.255 5.638 ( 1.567 0.905 1.779) 2.537 5.862 ( 3.313 1.912 -1.891) 4.267 5.893 ( 14.854 8.576 -0.251) 17.154 6.038 ( 6.088 3.515 -0.574) 7.053 6.786 ( -2.266 -1.308 -3.272) 4.189 6.800 ( 6.377 3.682 -28.444) 29.382 6.913 ( 1.007 0.581 25.962) 25.988 7.209 ( 2.448 1.414 -3.926) 4.838 7.716 ( -1.396 -0.806 -1.924) 2.510 7.793 ( -5.691 -3.286 0.772) 6.616 8.267 ( 7.357 4.248 1.917) 8.709 8.918 ( -2.554 -1.474 16.784) 17.041 8.957 ( 3.186 1.839 -12.736) 13.256 9.551 ( 3.316 1.915 -14.023) 14.537 9.837 ( -10.577 -6.106 6.139) 13.669 9.961 ( -0.494 -0.285 0.743) 0.936 10.326 ( 3.941 2.276 3.913) 6.002 11.042 ( -1.462 -0.844 -7.957) 8.134 11.163 ( -1.572 -0.908 0.454) 1.872 11.443 ( 2.397 1.384 -0.724) 2.861 11.468 ( -3.435 -1.983 2.422) 4.647 11.587 ( -0.647 -0.374 1.879) 2.022 11.715 ( -2.679 -1.547 2.710) 4.112 11.921 ( -2.605 -1.504 -1.578) 3.396 12.218 ( 1.505 0.869 -6.218) 6.457 12.259 ( -0.121 -0.070 9.677) 9.678 12.467 ( -4.748 -2.742 -2.280) 5.938 14.238 ( -8.227 -4.750 0.610) 9.520 14.480 ( -2.398 -1.384 1.696) 3.247 14.891 ( -6.185 -3.571 1.061) 7.221 15.031 ( -3.049 -1.760 2.843) 4.525 15.195 ( 2.879 1.662 -2.640) 4.245 15.436 ( 3.676 2.122 -3.784) 5.686 15.544 ( 4.165 2.404 2.759) 5.544 15.724 ( 0.560 0.323 6.693) 6.724 15.916 ( -1.958 -1.130 -1.804) 2.892 16.330 ( -3.120 -1.801 10.428) 11.033 16.395 ( -0.607 -0.351 -1.627) 1.771 16.520 ( -5.245 -3.028 -11.502) 12.999 17.311 ( -0.347 -0.201 0.583) 0.708 17.625 ( 5.747 3.318 -0.736) 6.677 ======================= Grid point 62 (22/44) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( -20.738 -11.973 15.818) 28.699 1.107 ( -23.447 -13.537 14.380) 30.656 1.781 ( -34.552 -19.948 23.934) 46.525 2.856 ( -0.240 -0.139 1.253) 1.283 2.929 ( -4.904 -2.832 -6.937) 8.955 3.243 ( 4.646 2.682 7.149) 8.938 3.348 ( 2.371 1.369 -2.085) 3.441 3.462 ( -1.464 -0.845 -3.076) 3.509 3.494 ( 1.171 0.676 3.381) 3.642 3.594 ( -0.165 -0.095 3.429) 3.434 3.817 ( 1.905 1.100 -3.907) 4.484 3.878 ( -1.577 -0.910 -0.419) 1.868 3.990 ( -0.624 -0.360 3.769) 3.838 4.198 ( -0.746 -0.431 -0.983) 1.307 4.224 ( 7.414 4.280 1.417) 8.677 4.306 ( 6.634 3.830 -5.135) 9.222 4.359 ( 1.329 0.767 -0.991) 1.826 4.706 ( -8.111 -4.683 11.916) 15.156 4.918 ( -5.362 -3.095 -6.839) 9.225 4.929 ( -1.732 -1.000 -1.477) 2.486 5.040 ( -1.505 -0.869 -7.587) 7.784 5.156 ( -5.116 -2.954 -0.210) 5.911 5.370 ( 2.569 1.483 0.598) 3.026 5.460 ( 4.885 2.821 4.443) 7.181 5.578 ( -1.661 -0.959 -8.298) 8.517 5.751 ( 8.553 4.938 -5.268) 11.193 5.904 ( 3.529 2.037 -2.368) 4.713 6.089 ( 4.083 2.357 -6.919) 8.373 6.152 ( 12.313 7.109 -3.610) 14.669 6.255 ( -12.340 -7.125 -39.905) 42.373 6.816 ( 0.036 0.021 8.576) 8.576 7.280 ( 2.175 1.256 7.812) 8.206 7.431 ( 12.943 7.473 24.174) 28.421 7.688 ( -2.182 -1.260 3.295) 4.148 7.759 ( -1.952 -1.127 7.318) 7.657 8.437 ( 5.971 3.448 4.356) 8.156 8.785 ( 3.549 2.049 -22.147) 22.523 9.114 ( 2.149 1.240 14.024) 14.242 9.353 ( -5.395 -3.115 -13.356) 14.737 9.737 ( -9.510 -5.491 8.617) 13.958 10.038 ( 6.155 3.553 1.320) 7.228 10.409 ( -0.129 -0.074 -0.668) 0.684 10.961 ( 0.924 0.533 -1.566) 1.895 11.163 ( -2.383 -1.376 5.617) 6.255 11.450 ( -1.529 -0.883 2.458) 3.026 11.494 ( 3.269 1.887 -1.186) 3.957 11.602 ( -1.439 -0.831 3.645) 4.006 11.678 ( -3.645 -2.105 1.335) 4.416 11.836 ( -5.019 -2.898 0.499) 5.817 12.162 ( 1.579 0.912 -0.606) 1.921 12.317 ( -3.758 -2.169 -7.168) 8.379 12.505 ( 8.462 4.886 18.406) 20.839 14.174 ( -2.947 -1.702 12.451) 12.907 14.472 ( -3.184 -1.838 5.702) 6.785 14.753 ( -5.936 -3.427 -2.681) 7.360 14.992 ( -3.615 -2.087 1.882) 4.579 15.239 ( 4.731 2.731 -1.631) 5.701 15.493 ( 7.102 4.100 -5.506) 9.877 15.647 ( 2.410 1.391 3.031) 4.115 15.793 ( -0.710 -0.410 -8.876) 8.913 15.842 ( 2.711 1.565 2.530) 4.025 16.240 ( -5.496 -3.173 -8.852) 10.892 16.366 ( -5.608 -3.237 8.910) 11.014 16.513 ( -0.298 -0.172 14.904) 14.908 17.275 ( -1.047 -0.605 -3.948) 4.129 17.632 ( 0.399 0.230 -11.886) 11.895 ======================= Grid point 65 (23/44) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.014 ( -0.000 0.489 28.888) 28.892 2.096 ( -0.000 5.383 28.496) 29.000 2.668 ( -0.000 -11.091 -0.419) 11.099 2.958 ( -0.000 3.541 5.191) 6.284 2.991 ( 0.000 -6.062 -18.756) 19.711 3.276 ( 0.000 0.246 -1.477) 1.498 3.325 ( -0.000 -1.294 3.103) 3.362 3.523 ( 0.000 7.864 -5.063) 9.353 3.621 ( -0.000 -5.354 -1.256) 5.500 3.709 ( 0.000 1.193 -0.680) 1.373 3.755 ( -0.000 10.721 32.869) 34.573 3.971 ( -0.000 2.915 6.940) 7.527 3.974 ( 0.000 -0.988 -7.409) 7.474 4.060 ( 0.000 -6.032 -7.075) 9.297 4.193 ( 0.000 -0.567 -7.643) 7.664 4.324 ( -0.000 -0.975 1.143) 1.503 4.398 ( 0.000 -6.385 -4.344) 7.723 4.530 ( -0.000 -2.179 0.974) 2.387 4.904 ( 0.000 -0.001 -1.305) 1.305 4.918 ( -0.000 0.427 19.033) 19.038 4.955 ( -0.000 3.770 5.299) 6.504 5.083 ( -0.000 -2.613 1.851) 3.202 5.135 ( 0.000 1.462 -6.441) 6.605 5.210 ( 0.000 2.174 -3.784) 4.364 5.306 ( -0.000 7.329 5.110) 8.935 5.368 ( 0.000 7.067 -8.466) 11.028 5.835 ( 0.000 -1.622 -5.033) 5.287 5.841 ( 0.000 -2.557 -4.229) 4.942 5.900 ( 0.000 1.333 -4.344) 4.544 5.930 ( -0.000 1.419 2.193) 2.612 6.976 ( 0.000 0.798 -3.859) 3.940 7.462 ( 0.000 -3.853 -18.075) 18.481 7.527 ( 0.000 -3.703 -18.114) 18.488 7.667 ( 0.000 8.622 -9.741) 13.008 7.906 ( -0.000 -2.920 11.456) 11.823 8.395 ( -0.000 -11.454 2.197) 11.662 8.708 ( 0.000 1.513 -0.535) 1.604 8.900 ( -0.000 4.113 5.503) 6.871 9.545 ( -0.000 -8.033 -0.299) 8.039 9.847 ( -0.000 9.399 2.980) 9.860 10.177 ( 0.000 -6.084 -1.935) 6.384 10.324 ( 0.000 3.714 -0.989) 3.844 11.194 ( 0.000 -5.196 -5.076) 7.264 11.343 ( 0.000 6.424 -5.482) 8.445 11.439 ( -0.000 -6.530 3.903) 7.608 11.635 ( -0.000 4.070 4.916) 6.383 11.700 ( 0.000 -1.567 -4.339) 4.613 11.724 ( 0.000 -0.910 -9.629) 9.672 11.830 ( -0.000 -0.450 8.496) 8.508 11.878 ( -0.000 2.989 9.155) 9.631 12.185 ( -0.000 2.213 11.560) 11.770 12.770 ( 0.000 -2.719 -8.579) 8.999 14.400 ( 0.000 2.928 -3.641) 4.673 14.857 ( -0.000 -0.943 9.304) 9.352 14.929 ( 0.000 -3.401 -2.881) 4.457 14.936 ( -0.000 -0.367 4.422) 4.437 15.088 ( 0.000 3.517 -2.748) 4.463 15.354 ( 0.000 -7.353 -2.434) 7.745 15.543 ( 0.000 4.739 -4.382) 6.455 15.809 ( -0.000 -4.803 6.723) 8.262 15.975 ( -0.000 3.302 9.977) 10.509 16.520 ( 0.000 -3.555 -3.774) 5.185 16.543 ( -0.000 -13.647 5.893) 14.865 16.720 ( 0.000 1.767 -14.020) 14.131 17.076 ( 0.000 16.362 3.470) 16.726 17.233 ( -0.000 -0.040 6.954) 6.954 ======================= Grid point 66 (24/44) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.361 ( -10.708 -8.984 3.914) 14.516 2.387 ( 1.407 -0.870 23.206) 23.265 2.482 ( -7.249 -4.088 5.140) 9.781 2.619 ( -15.292 0.805 7.806) 17.187 3.174 ( 11.170 0.703 2.176) 11.402 3.322 ( 6.513 -2.816 0.609) 7.122 3.395 ( 2.212 3.975 -0.123) 4.551 3.491 ( -0.771 0.166 -2.370) 2.497 3.535 ( 1.472 -2.987 -6.987) 7.740 3.695 ( 1.226 -1.340 -4.965) 5.287 3.803 ( -4.703 -5.124 -7.668) 10.353 3.850 ( -1.216 -1.666 -6.938) 7.238 4.000 ( -10.125 2.934 -4.052) 11.294 4.163 ( -2.853 -3.144 2.684) 5.023 4.204 ( 4.383 2.617 4.664) 6.914 4.339 ( 1.791 7.466 21.326) 22.666 4.432 ( 4.283 -3.093 1.319) 5.445 4.529 ( -0.690 -3.140 3.754) 4.943 4.780 ( -6.137 -2.483 -1.750) 6.848 5.017 ( -2.259 0.867 0.130) 2.423 5.053 ( -1.519 6.519 0.016) 6.693 5.093 ( -2.518 0.032 4.831) 5.448 5.194 ( 4.879 0.030 7.103) 8.617 5.277 ( 6.187 4.035 0.487) 7.402 5.357 ( 5.162 3.407 -3.366) 7.042 5.428 ( 4.825 6.988 -2.359) 8.813 5.718 ( -4.623 -2.985 -4.886) 7.359 5.779 ( 3.755 1.197 -6.835) 7.890 5.843 ( -4.250 1.787 0.312) 4.622 6.137 ( 13.691 3.985 6.124) 15.519 6.937 ( 0.710 0.566 -3.993) 4.095 7.160 ( -4.024 -4.720 -17.360) 18.435 7.269 ( -0.341 -1.790 -15.122) 15.231 7.677 ( 4.793 9.679 -8.632) 13.827 8.000 ( -0.243 -4.170 8.981) 9.905 8.240 ( -9.390 -7.652 -0.555) 12.126 8.753 ( 6.131 -4.265 0.602) 7.493 9.008 ( -1.614 7.724 4.449) 9.059 9.453 ( 1.317 -8.233 -3.333) 8.979 9.977 ( 1.572 7.665 3.366) 8.518 10.093 ( -0.995 -6.244 -1.551) 6.510 10.319 ( -3.180 3.427 -1.061) 4.794 11.084 ( 2.448 -6.611 -6.810) 9.802 11.316 ( -1.700 7.217 -5.702) 9.354 11.404 ( 0.277 -5.808 -1.191) 5.935 11.602 ( -2.212 -2.437 -2.142) 3.927 11.641 ( -1.190 0.163 -0.748) 1.415 11.728 ( -0.170 4.512 2.612) 5.216 11.957 ( -0.012 -0.824 8.333) 8.374 12.012 ( 0.442 2.153 7.745) 8.051 12.315 ( -0.034 0.575 5.780) 5.809 12.643 ( -0.923 -1.754 -6.354) 6.656 14.407 ( 0.146 2.970 0.133) 2.976 14.783 ( -7.815 -4.765 -1.587) 9.289 14.944 ( 1.355 -2.320 4.938) 5.622 15.037 ( 0.262 2.022 6.570) 6.879 15.130 ( 1.406 3.373 0.294) 3.666 15.298 ( 3.647 -4.606 -1.436) 6.048 15.519 ( -1.174 4.072 -4.177) 5.951 15.807 ( -6.137 -4.956 7.978) 11.220 16.171 ( 2.781 1.918 11.926) 12.395 16.265 ( -13.505 -7.005 2.930) 15.493 16.513 ( 0.209 -0.824 -11.310) 11.342 16.669 ( 8.836 -4.409 -8.159) 12.809 17.245 ( 1.276 9.068 3.058) 9.655 17.311 ( 2.732 2.202 2.275) 4.182 ======================= Grid point 67 (25/44) ======================= q-point: (-0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( -20.091 -13.859 2.850) 24.573 2.143 ( -22.439 -6.457 1.591) 23.404 2.699 ( 2.599 -0.125 16.482) 16.686 2.876 ( -2.508 6.444 22.766) 23.793 3.187 ( -8.145 -5.985 -3.633) 10.741 3.288 ( -3.845 -5.963 -10.535) 12.702 3.382 ( -2.776 -5.232 -3.484) 6.871 3.434 ( 7.811 -6.185 -1.792) 10.123 3.560 ( 1.054 2.081 -1.365) 2.703 3.568 ( 1.717 2.804 -2.036) 3.867 3.742 ( 4.979 -0.663 0.777) 5.083 3.766 ( -3.498 2.939 -5.377) 7.056 3.895 ( -1.468 4.708 2.818) 5.680 4.097 ( -2.976 -4.571 -1.198) 5.584 4.280 ( -1.972 -3.911 -1.265) 4.559 4.344 ( -7.961 -3.030 -1.520) 8.652 4.433 ( -0.307 1.102 1.835) 2.163 4.782 ( 4.424 2.752 10.485) 11.708 4.801 ( 4.871 3.124 8.177) 10.018 5.010 ( -0.092 1.503 -0.756) 1.685 5.075 ( 0.753 3.170 -0.016) 3.259 5.135 ( -1.301 2.571 6.641) 7.239 5.276 ( 3.515 -2.090 -4.617) 6.168 5.371 ( 5.547 1.547 -5.004) 7.629 5.448 ( 1.114 0.756 -2.001) 2.412 5.506 ( 6.915 3.370 -2.135) 7.983 5.619 ( -0.185 2.390 1.334) 2.743 5.789 ( 3.936 3.953 -4.332) 7.063 5.851 ( 2.699 4.668 -1.735) 5.664 6.441 ( 15.570 4.148 -3.512) 16.492 6.894 ( -4.305 -2.125 -7.377) 8.802 6.919 ( 0.051 -0.103 2.724) 2.726 7.134 ( 1.988 -0.329 -5.564) 5.917 7.724 ( 1.406 6.608 -2.455) 7.189 7.998 ( -6.360 -4.925 -3.230) 8.668 8.110 ( 0.557 -1.313 6.375) 6.533 8.791 ( 5.124 -6.523 -2.080) 8.552 9.065 ( -0.638 9.068 -4.708) 10.237 9.400 ( 2.029 -5.734 1.729) 6.323 10.002 ( -1.969 -6.366 -0.127) 6.665 10.086 ( -1.976 2.955 4.279) 5.563 10.283 ( -3.001 4.607 -0.048) 5.499 10.988 ( 3.063 -6.750 -5.225) 9.068 11.265 ( -3.088 5.641 -4.870) 8.067 11.365 ( 2.321 -0.956 -2.409) 3.479 11.550 ( -2.375 -2.909 2.396) 4.455 11.642 ( -1.916 0.774 2.798) 3.478 11.780 ( -1.297 2.395 2.377) 3.615 11.989 ( -2.518 -1.644 1.806) 3.508 12.120 ( 2.090 1.429 3.208) 4.086 12.336 ( -2.186 -0.783 1.499) 2.764 12.557 ( -0.999 -0.974 -3.984) 4.221 14.440 ( -2.763 1.237 3.678) 4.763 14.609 ( -8.374 -4.940 1.443) 9.829 14.996 ( 0.291 -1.357 3.046) 3.347 15.101 ( -1.315 0.173 2.746) 3.050 15.146 ( -0.183 -0.202 -0.958) 0.996 15.353 ( 6.143 -0.674 -0.801) 6.231 15.472 ( -1.882 3.994 -3.267) 5.493 15.778 ( -5.113 -4.805 8.012) 10.650 16.063 ( -8.806 -5.033 -1.942) 10.327 16.354 ( 1.772 -0.893 7.812) 8.060 16.420 ( -0.767 1.240 0.620) 1.584 16.595 ( 1.401 -2.836 -8.708) 9.265 17.309 ( 0.382 1.821 -0.073) 1.863 17.433 ( 6.152 5.304 -1.052) 8.191 ======================= Grid point 68 (26/44) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( -21.965 -11.781 10.834) 27.178 1.831 ( -24.506 -7.050 12.186) 28.262 2.805 ( -28.863 -7.025 5.471) 30.205 2.827 ( 0.910 -4.801 3.068) 5.770 3.022 ( -0.842 -8.678 -14.210) 16.671 3.169 ( -0.782 4.096 17.144) 17.644 3.289 ( 1.540 -3.935 1.431) 4.461 3.483 ( 0.958 -0.841 0.351) 1.323 3.536 ( -0.553 -0.078 0.325) 0.646 3.657 ( 3.362 6.465 -3.510) 8.088 3.721 ( -3.227 5.797 1.439) 6.789 3.878 ( 1.716 0.461 5.364) 5.651 3.958 ( 3.481 -1.360 -0.795) 3.821 4.017 ( 1.034 -1.045 1.031) 1.795 4.147 ( 0.998 -2.951 -5.168) 6.034 4.261 ( -2.648 -0.871 -0.567) 2.845 4.417 ( -2.248 1.027 -3.817) 4.547 4.848 ( 1.212 -6.546 2.070) 6.972 4.973 ( -2.894 -0.213 0.609) 2.965 5.018 ( 2.445 2.020 2.480) 4.026 5.070 ( -2.422 -3.842 -6.998) 8.343 5.206 ( 4.743 0.972 -7.677) 9.076 5.290 ( -1.716 -3.224 3.512) 5.067 5.324 ( 3.500 6.846 9.753) 12.420 5.509 ( 6.268 3.137 -2.835) 7.561 5.582 ( 1.884 1.113 -8.176) 8.464 5.729 ( 12.389 4.411 0.157) 13.152 5.837 ( 1.452 7.738 -3.096) 8.460 5.912 ( 7.033 3.242 -6.616) 10.186 6.412 ( 2.699 1.155 -25.123) 25.293 6.846 ( -2.289 1.112 7.098) 7.541 7.109 ( 8.322 0.641 13.635) 15.987 7.197 ( 3.230 2.377 8.454) 9.357 7.769 ( -2.842 2.793 4.763) 6.210 7.844 ( -3.703 -2.189 -1.411) 4.527 8.242 ( 6.082 1.170 5.223) 8.101 8.693 ( 1.143 -5.121 -13.600) 14.577 9.059 ( 5.397 4.325 -8.926) 11.292 9.443 ( -2.814 1.028 6.776) 7.409 9.933 ( -0.292 -5.021 0.666) 5.073 10.051 ( -9.236 -0.925 4.647) 10.380 10.346 ( 2.691 2.901 1.975) 4.423 10.937 ( 1.467 -2.534 -1.368) 3.231 11.228 ( -1.692 3.869 -0.957) 4.329 11.386 ( 3.091 1.568 -1.461) 3.761 11.531 ( -2.778 -2.841 4.181) 5.768 11.656 ( -1.965 -0.830 3.805) 4.363 11.785 ( -2.993 -0.508 1.960) 3.613 11.936 ( -2.777 -0.662 -0.999) 3.025 12.141 ( 1.033 0.172 -5.243) 5.346 12.357 ( 1.458 -0.501 6.694) 6.869 12.461 ( -3.916 -0.573 -5.374) 6.674 14.384 ( -9.536 -2.346 5.514) 11.262 14.561 ( -2.663 -2.423 6.886) 7.771 14.954 ( -5.675 -2.586 -1.860) 6.508 15.108 ( -0.940 -3.165 -1.554) 3.649 15.119 ( 0.802 0.408 2.331) 2.499 15.356 ( 1.554 5.326 -6.989) 8.923 15.531 ( 4.746 0.652 3.109) 5.711 15.774 ( -0.643 -6.449 3.165) 7.213 15.868 ( -4.820 -1.029 -6.154) 7.884 16.340 ( -1.058 -5.037 -8.058) 9.562 16.490 ( -0.308 -0.202 10.263) 10.269 16.572 ( -3.801 3.999 8.982) 10.541 17.301 ( -0.402 0.497 -3.037) 3.103 17.519 ( 5.796 3.206 -5.707) 8.743 ======================= Grid point 69 (27/44) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( -19.439 -8.752 18.327) 28.113 1.571 ( -25.261 -6.283 14.427) 29.761 2.551 ( -28.004 -2.875 31.067) 41.924 2.738 ( 2.663 -10.967 -11.194) 15.896 2.836 ( 4.591 -7.028 -3.346) 9.037 3.289 ( -2.435 0.593 0.582) 2.573 3.387 ( -0.604 3.684 9.478) 10.187 3.473 ( -3.318 4.714 -2.272) 6.196 3.537 ( -0.572 0.207 4.607) 4.647 3.690 ( -1.244 3.949 0.160) 4.144 3.778 ( -0.832 4.393 2.418) 5.083 3.865 ( -1.500 -0.885 -2.735) 3.243 4.005 ( 4.783 -3.098 -1.559) 5.908 4.085 ( 9.531 -2.333 1.220) 9.888 4.204 ( 1.753 1.853 0.903) 2.706 4.231 ( 2.287 3.180 0.258) 3.926 4.349 ( 0.291 0.712 -1.780) 1.939 4.732 ( 0.750 -7.652 -9.580) 12.284 4.859 ( -0.860 -3.143 -13.832) 14.211 4.975 ( -4.008 -4.939 2.240) 6.743 4.983 ( -4.986 -0.430 1.253) 5.159 5.127 ( 0.323 -6.160 -1.889) 6.451 5.370 ( 0.266 2.149 -0.960) 2.368 5.428 ( -1.285 0.052 -6.297) 6.427 5.563 ( 1.334 3.567 10.715) 11.372 5.611 ( 4.439 4.664 -7.853) 10.155 5.838 ( 1.697 4.897 -4.764) 7.040 5.930 ( 5.454 1.888 -8.777) 10.504 5.973 ( 11.747 3.350 -1.782) 12.344 6.035 ( -7.186 1.479 -20.827) 22.082 6.951 ( -1.543 1.792 9.114) 9.416 7.374 ( 4.696 1.584 11.154) 12.206 7.459 ( 10.735 2.506 7.283) 13.212 7.813 ( -2.562 0.951 7.946) 8.403 7.850 ( -0.126 -0.396 6.175) 6.189 8.425 ( 5.378 -2.319 -9.500) 11.161 8.441 ( 3.329 1.064 -5.223) 6.284 9.054 ( 7.392 0.051 -11.921) 14.027 9.459 ( -9.605 4.555 6.915) 12.682 9.928 ( -4.626 -1.749 3.653) 6.148 10.003 ( 0.645 -0.377 4.304) 4.369 10.384 ( 0.890 -3.270 -0.768) 3.475 10.973 ( 1.111 3.962 3.496) 5.400 11.267 ( 0.694 1.731 4.682) 5.039 11.426 ( 1.908 1.674 -1.214) 2.814 11.522 ( -3.151 -1.625 3.965) 5.319 11.664 ( -1.645 -3.296 4.359) 5.707 11.733 ( -4.415 -2.783 1.036) 5.320 11.895 ( -1.650 1.060 -0.363) 1.995 12.066 ( 2.152 -1.822 -8.250) 8.719 12.291 ( -6.979 1.449 -7.393) 10.269 12.563 ( 10.561 0.734 9.931) 14.516 14.376 ( -3.307 -0.342 12.985) 13.404 14.603 ( -3.092 -2.526 9.523) 10.326 14.780 ( -7.330 -2.728 -5.212) 9.398 15.029 ( -1.734 -4.457 -1.966) 5.171 15.184 ( 3.142 2.818 0.906) 4.316 15.369 ( 3.921 7.256 -7.049) 10.849 15.612 ( 2.390 -4.959 -2.029) 5.867 15.679 ( 2.918 -3.370 -2.203) 4.972 15.834 ( -0.768 -1.360 2.628) 3.057 16.159 ( -1.822 -5.205 -6.521) 8.540 16.600 ( -5.537 5.219 9.275) 11.997 16.729 ( -0.454 2.961 15.084) 15.379 17.222 ( -2.049 -0.772 -6.525) 6.883 17.485 ( 0.556 0.144 -10.663) 10.679 ======================= Grid point 73 (28/44) ======================= q-point: ( 0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( -0.000 -12.387 1.917) 12.535 2.561 ( -0.000 -6.964 3.305) 7.708 2.658 ( -0.000 0.156 19.257) 19.258 3.000 ( -0.000 5.807 22.391) 23.131 3.056 ( -0.000 -1.200 -0.231) 1.222 3.259 ( -0.000 -7.237 -0.512) 7.255 3.358 ( -0.000 -5.051 -0.627) 5.090 3.399 ( 0.000 -5.067 -13.570) 14.486 3.457 ( 0.000 2.546 -0.087) 2.547 3.568 ( 0.000 -0.743 -4.999) 5.054 3.767 ( 0.000 -0.520 -3.255) 3.297 3.821 ( 0.000 5.113 -0.479) 5.135 4.087 ( 0.000 1.209 -3.808) 3.995 4.141 ( -0.000 -8.878 -0.264) 8.882 4.224 ( -0.000 4.772 2.895) 5.581 4.358 ( 0.000 -1.706 -2.955) 3.412 4.551 ( -0.000 -5.407 8.029) 9.680 4.668 ( -0.000 9.900 14.441) 17.508 4.761 ( 0.000 -2.928 -2.756) 4.021 5.025 ( 0.000 0.154 -2.751) 2.756 5.075 ( 0.000 2.179 -1.161) 2.469 5.192 ( -0.000 5.187 6.335) 8.187 5.228 ( 0.000 4.982 -4.636) 6.805 5.263 ( 0.000 -2.138 -3.692) 4.267 5.328 ( 0.000 8.157 -0.331) 8.164 5.453 ( -0.000 4.433 5.842) 7.333 5.629 ( 0.000 -5.520 -6.981) 8.899 5.689 ( 0.000 1.727 -4.355) 4.685 5.974 ( 0.000 1.789 -3.167) 3.637 6.037 ( 0.000 6.954 1.226) 7.061 6.913 ( -0.000 0.309 0.255) 0.400 6.970 ( 0.000 -2.256 -9.960) 10.212 7.111 ( 0.000 -1.844 -5.891) 6.173 7.678 ( 0.000 12.903 -1.584) 13.000 8.039 ( -0.000 -7.181 4.023) 8.231 8.240 ( -0.000 -6.945 -1.176) 7.044 8.651 ( 0.000 -1.486 -2.991) 3.340 9.041 ( 0.000 7.794 -13.858) 15.899 9.413 ( -0.000 -11.016 14.007) 17.820 10.035 ( -0.000 -5.631 -0.845) 5.694 10.077 ( -0.000 7.020 3.366) 7.785 10.364 ( 0.000 4.096 -0.968) 4.209 10.933 ( 0.000 -5.801 -4.751) 7.499 11.318 ( 0.000 6.181 -4.202) 7.474 11.319 ( 0.000 -3.896 -4.082) 5.643 11.604 ( 0.000 0.811 -0.796) 1.136 11.660 ( -0.000 -2.328 4.326) 4.912 11.795 ( -0.000 3.983 1.591) 4.289 12.038 ( -0.000 -2.416 4.802) 5.376 12.095 ( -0.000 1.020 3.627) 3.768 12.369 ( -0.000 -0.184 1.648) 1.659 12.560 ( 0.000 0.092 -5.558) 5.558 14.463 ( -0.000 2.566 4.672) 5.330 14.815 ( -0.000 -5.878 2.014) 6.214 14.957 ( -0.000 -1.442 3.015) 3.342 15.115 ( -0.000 1.527 2.234) 2.706 15.169 ( -0.000 3.297 1.822) 3.767 15.193 ( 0.000 -4.988 -1.857) 5.322 15.515 ( 0.000 4.161 -3.510) 5.444 15.910 ( -0.000 -6.533 7.808) 10.180 16.290 ( -0.000 -0.420 6.307) 6.321 16.384 ( 0.000 2.082 -13.749) 13.906 16.390 ( -0.000 -12.364 0.337) 12.369 16.442 ( -0.000 0.965 6.600) 6.670 17.298 ( 0.000 1.129 -2.268) 2.533 17.338 ( 0.000 9.379 -0.312) 9.384 ======================= Grid point 74 (29/44) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.237 ( -14.479 -10.350 9.977) 20.404 2.452 ( -14.701 -5.564 10.020) 18.641 2.792 ( 0.641 -8.466 1.400) 8.605 3.035 ( -0.269 -7.224 -10.545) 12.785 3.104 ( 1.664 -6.188 -6.742) 9.302 3.229 ( 0.339 -0.807 12.629) 12.659 3.310 ( 1.788 2.293 9.584) 10.015 3.442 ( -0.364 -0.946 -1.517) 1.824 3.485 ( 8.194 -0.448 3.097) 8.771 3.554 ( 0.501 2.943 0.615) 3.048 3.747 ( -1.357 0.706 1.367) 2.052 3.851 ( -5.376 4.969 3.254) 8.011 3.977 ( -4.495 0.121 0.171) 4.500 4.085 ( -1.671 -4.703 0.270) 4.998 4.255 ( 0.506 0.832 -3.364) 3.502 4.340 ( 1.853 -0.337 -4.429) 4.813 4.510 ( -9.483 -2.426 0.461) 9.799 4.712 ( 5.177 -3.049 -0.513) 6.030 4.938 ( 0.800 6.902 8.614) 11.067 4.967 ( 3.953 -6.819 -8.413) 11.528 5.079 ( -0.771 1.434 2.890) 3.317 5.127 ( -1.315 -0.123 -7.015) 7.139 5.258 ( 4.153 4.523 -3.633) 7.135 5.344 ( -0.050 8.248 6.318) 10.390 5.392 ( 4.038 2.452 -4.747) 6.697 5.448 ( -3.627 -3.066 -1.293) 4.922 5.592 ( 4.141 0.716 -0.398) 4.221 5.683 ( 4.052 3.268 -4.421) 6.830 5.889 ( -3.223 7.011 -4.745) 9.059 6.158 ( 10.940 2.482 -10.869) 15.620 6.917 ( -1.515 2.328 3.736) 4.656 6.960 ( 2.188 0.177 5.093) 5.546 7.127 ( 0.926 1.867 7.501) 7.785 7.814 ( -0.050 9.713 6.059) 11.448 7.963 ( -2.422 -2.497 -6.767) 7.609 8.164 ( -1.940 -6.613 4.659) 8.319 8.642 ( 4.349 -1.319 -4.151) 6.155 8.872 ( 3.133 3.488 -20.307) 20.841 9.543 ( -2.587 -4.948 17.081) 17.970 9.969 ( -1.394 -4.736 -1.090) 5.056 10.165 ( 1.184 2.104 2.424) 3.422 10.362 ( -3.016 3.888 -0.738) 4.976 10.885 ( 1.415 -2.232 1.192) 2.899 11.242 ( 0.284 -0.606 -4.903) 4.948 11.339 ( 0.324 5.779 -0.758) 5.838 11.594 ( -1.066 1.058 -0.386) 1.551 11.697 ( -0.839 -2.622 5.145) 5.835 11.829 ( -0.353 1.130 0.705) 1.378 12.022 ( -2.160 -3.662 0.045) 4.252 12.115 ( 0.311 -0.748 -1.510) 1.714 12.359 ( -0.528 -0.729 -0.696) 1.137 12.513 ( -0.223 2.037 -3.637) 4.174 14.554 ( -1.051 1.142 7.623) 7.779 14.733 ( -8.346 -5.970 4.648) 11.265 14.972 ( 1.729 -3.320 -1.273) 3.954 15.101 ( -0.132 -0.452 -3.271) 3.305 15.160 ( -0.182 -0.888 0.750) 1.177 15.259 ( 5.205 0.918 0.649) 5.325 15.498 ( -1.756 3.518 -1.999) 4.411 15.893 ( -5.193 -7.963 5.506) 10.986 16.096 ( -9.468 -1.480 -8.595) 12.873 16.306 ( 2.303 -5.913 -5.234) 8.226 16.433 ( 4.775 -0.843 5.650) 7.446 16.615 ( 0.409 2.323 12.819) 13.034 17.273 ( 1.932 1.747 -5.313) 5.917 17.395 ( 1.469 6.084 -3.315) 7.083 ======================= Grid point 75 (30/44) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( -19.672 -7.300 13.248) 24.815 2.305 ( -22.603 -4.372 13.992) 26.940 2.643 ( 3.369 -16.821 -9.023) 19.383 2.690 ( 1.487 -13.328 -17.426) 21.989 3.155 ( -4.416 2.071 6.814) 8.380 3.352 ( -2.604 1.685 5.149) 6.011 3.424 ( 4.197 -0.811 7.537) 8.664 3.505 ( -2.540 3.011 6.411) 7.525 3.548 ( -1.774 6.491 5.632) 8.775 3.639 ( 5.060 -0.724 -1.553) 5.342 3.772 ( 3.478 -1.463 -0.994) 3.902 3.877 ( -5.414 3.869 9.121) 11.290 3.956 ( 1.618 -5.561 -1.932) 6.106 4.069 ( 1.795 2.031 2.871) 3.949 4.177 ( -15.766 2.337 1.434) 16.002 4.241 ( 2.242 -0.348 -4.429) 4.976 4.383 ( -2.640 -0.099 -6.213) 6.752 4.694 ( 1.800 -6.545 -10.021) 12.103 4.779 ( 6.345 -10.558 -10.917) 16.460 4.962 ( 0.191 -2.375 -11.501) 11.745 5.105 ( -0.220 2.242 1.588) 2.756 5.159 ( -3.645 -1.752 6.895) 7.993 5.276 ( 4.913 1.957 -0.213) 5.293 5.419 ( 6.729 2.014 -3.986) 8.076 5.485 ( -0.537 8.131 6.001) 10.120 5.510 ( 3.531 1.706 6.836) 7.881 5.651 ( 3.641 1.925 2.827) 4.995 5.755 ( 6.528 4.703 -4.428) 9.184 5.858 ( -0.871 6.948 -6.339) 9.445 6.081 ( 4.368 0.608 -19.912) 20.395 7.020 ( -2.498 5.034 9.534) 11.067 7.108 ( 7.126 -0.338 6.397) 9.582 7.336 ( 2.940 5.072 14.061) 15.234 7.811 ( -1.813 1.362 -8.420) 8.720 7.952 ( -3.894 1.682 10.787) 11.591 8.217 ( 5.905 -2.801 4.564) 7.972 8.545 ( -5.559 -1.029 -8.808) 10.466 8.770 ( 10.643 4.202 -16.084) 19.739 9.661 ( -3.465 -0.194 11.836) 12.335 9.891 ( -1.118 -3.820 -1.971) 4.441 10.199 ( -2.483 -1.968 4.091) 5.175 10.335 ( -0.902 0.918 -2.036) 2.409 10.954 ( 0.787 2.635 5.872) 6.484 11.198 ( 2.178 1.296 -4.996) 5.602 11.407 ( -0.044 6.149 2.840) 6.773 11.586 ( -0.153 0.969 -0.655) 1.179 11.717 ( -2.192 -3.931 5.912) 7.430 11.825 ( -1.170 -2.120 1.369) 2.781 11.940 ( -2.273 -3.179 -2.458) 4.617 12.043 ( -0.265 -2.633 -7.463) 7.918 12.370 ( 3.281 -1.302 2.046) 4.080 12.468 ( -3.743 3.570 -3.460) 6.224 14.598 ( -9.182 -0.276 7.564) 11.900 14.670 ( -1.918 -5.008 9.166) 10.620 14.914 ( 1.452 -5.002 -6.015) 7.956 15.012 ( -1.791 -1.723 -6.748) 7.191 15.187 ( 0.561 0.664 3.183) 3.300 15.315 ( 1.366 3.591 -3.371) 5.112 15.506 ( 1.918 -0.906 2.395) 3.200 15.733 ( -6.777 -6.687 -5.463) 10.977 15.934 ( -5.712 -0.736 2.389) 6.235 16.182 ( 0.745 -5.081 -9.003) 10.365 16.620 ( 3.960 0.382 12.156) 12.790 16.775 ( -2.089 4.117 9.509) 10.571 17.251 ( 1.887 0.582 -4.502) 4.916 17.392 ( 2.268 2.973 -7.437) 8.324 ======================= Grid point 76 (31/44) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( -18.765 -4.411 18.103) 26.444 2.078 ( -23.778 -1.593 12.416) 26.872 2.367 ( 6.394 -15.178 -16.629) 23.405 2.530 ( 10.399 -16.584 -7.753) 21.054 3.216 ( -11.015 2.264 19.914) 22.870 3.381 ( -3.157 3.139 0.245) 4.459 3.492 ( -2.398 4.447 -0.597) 5.087 3.576 ( 1.386 1.526 3.628) 4.172 3.629 ( -5.288 4.287 1.744) 7.027 3.704 ( 3.645 4.095 1.234) 5.620 3.768 ( 6.977 -6.452 -3.081) 9.990 3.913 ( 2.963 -2.114 -4.214) 5.568 3.976 ( -3.385 2.584 6.563) 7.824 4.001 ( -10.824 4.650 7.034) 13.721 4.217 ( 2.651 0.749 2.015) 3.413 4.235 ( 3.339 -1.811 0.947) 3.915 4.263 ( -0.264 -0.073 -6.593) 6.599 4.486 ( 7.306 -9.994 -15.315) 19.693 4.673 ( -3.153 -2.799 -2.885) 5.108 4.801 ( 3.447 -6.670 -8.552) 11.380 5.087 ( -4.325 -2.115 1.826) 5.149 5.135 ( -1.773 -4.678 1.383) 5.190 5.355 ( -1.591 3.945 1.632) 4.556 5.478 ( 4.677 1.259 -5.547) 7.364 5.582 ( -6.136 4.021 7.301) 10.350 5.713 ( 2.378 3.117 9.743) 10.502 5.773 ( 3.106 3.921 -8.010) 9.443 5.798 ( 5.417 4.409 -0.698) 7.019 5.838 ( 3.497 -0.809 -2.489) 4.368 5.888 ( 1.771 6.612 -13.163) 14.836 7.115 ( -4.236 4.874 5.411) 8.425 7.290 ( 11.031 -1.718 0.700) 11.186 7.574 ( -1.624 7.462 9.192) 11.950 7.780 ( 9.142 0.416 -2.812) 9.574 8.013 ( -4.490 -2.182 9.926) 11.110 8.176 ( -3.612 -4.942 -14.656) 15.883 8.508 ( 1.167 6.084 10.442) 12.141 8.759 ( 9.224 0.786 -13.652) 16.495 9.709 ( -8.122 5.105 3.985) 10.387 9.875 ( 6.507 -2.631 -0.095) 7.019 10.158 ( -8.339 -0.399 3.867) 9.201 10.302 ( 2.735 -5.867 -1.932) 6.756 11.075 ( -0.457 6.540 5.465) 8.535 11.213 ( 6.331 1.324 -3.675) 7.439 11.500 ( -1.376 5.011 5.435) 7.520 11.589 ( 0.210 0.656 -0.312) 0.756 11.722 ( -2.727 -5.897 7.483) 9.910 11.780 ( -4.710 -4.136 -0.471) 6.286 11.851 ( 0.466 -1.953 -3.885) 4.373 11.911 ( 0.840 -2.566 -8.168) 8.603 12.370 ( -8.073 4.611 -2.843) 9.722 12.492 ( 9.149 -2.250 3.654) 10.105 14.593 ( -5.200 -0.375 11.261) 12.409 14.741 ( -1.563 -3.225 10.089) 10.707 14.759 ( -4.271 -4.383 -8.076) 10.133 14.888 ( 2.557 -3.239 -9.256) 10.135 15.245 ( -2.095 3.288 2.906) 4.863 15.322 ( 2.811 4.254 -2.968) 5.899 15.524 ( -3.453 -4.455 -3.243) 6.503 15.574 ( 4.368 -6.032 1.203) 7.544 15.918 ( -3.423 0.123 5.160) 6.193 16.044 ( 0.470 -4.214 -6.550) 7.802 16.807 ( -1.520 4.936 7.809) 9.362 16.888 ( 2.898 3.927 3.971) 6.292 17.203 ( -4.623 0.061 -0.510) 4.651 17.334 ( 2.802 -1.555 -8.212) 8.815 ======================= Grid point 81 (32/44) ======================= q-point: (-0.43 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.407 ( -0.000 -8.541 7.254) 11.205 2.575 ( 0.000 -19.147 -10.075) 21.636 2.610 ( -0.000 -8.984 1.133) 9.055 2.907 ( -0.000 -6.202 3.823) 7.285 3.063 ( -0.000 2.426 1.565) 2.887 3.223 ( 0.000 -5.589 -4.615) 7.248 3.325 ( -0.000 0.961 10.872) 10.914 3.442 ( 0.000 -0.102 -3.840) 3.842 3.593 ( -0.000 7.367 6.437) 9.784 3.676 ( -0.000 2.216 13.828) 14.004 3.786 ( -0.000 -0.024 3.062) 3.062 3.937 ( 0.000 -3.742 -3.249) 4.955 3.994 ( -0.000 5.449 2.582) 6.030 4.151 ( 0.000 -0.641 -5.291) 5.330 4.215 ( 0.000 3.264 -6.138) 6.952 4.216 ( -0.000 -0.939 5.074) 5.160 4.590 ( 0.000 -8.914 -14.337) 16.882 4.603 ( -0.000 -7.649 4.841) 9.052 4.691 ( 0.000 -1.831 -12.733) 12.864 5.061 ( 0.000 -2.371 -3.465) 4.199 5.072 ( -0.000 -0.096 0.192) 0.215 5.107 ( -0.000 4.848 5.468) 7.307 5.215 ( 0.000 2.513 -1.475) 2.913 5.325 ( 0.000 5.337 -1.486) 5.540 5.425 ( 0.000 -1.934 -1.800) 2.642 5.528 ( -0.000 9.200 5.961) 10.962 5.590 ( -0.000 -2.051 3.619) 4.160 5.636 ( 0.000 6.130 -1.991) 6.445 5.886 ( 0.000 3.184 -6.677) 7.398 5.953 ( 0.000 3.257 -11.927) 12.363 7.004 ( -0.000 0.326 4.319) 4.331 7.056 ( -0.000 7.137 9.299) 11.722 7.298 ( -0.000 4.842 13.736) 14.564 7.871 ( 0.000 2.377 -9.503) 9.796 7.995 ( -0.000 5.279 9.699) 11.042 8.166 ( -0.000 -10.225 4.795) 11.294 8.530 ( 0.000 7.104 -11.646) 13.642 8.664 ( 0.000 1.542 -10.206) 10.321 9.703 ( -0.000 -7.889 11.608) 14.035 9.942 ( 0.000 -0.984 -0.537) 1.121 10.157 ( 0.000 -1.216 -1.113) 1.649 10.406 ( 0.000 2.486 -0.541) 2.544 10.932 ( -0.000 2.137 6.154) 6.515 11.176 ( 0.000 1.505 -4.562) 4.804 11.407 ( -0.000 6.921 2.788) 7.462 11.571 ( 0.000 2.641 -6.039) 6.591 11.763 ( -0.000 -3.276 7.654) 8.325 11.831 ( -0.000 -3.135 1.137) 3.335 11.982 ( 0.000 -4.794 -2.600) 5.454 12.056 ( 0.000 -2.931 -5.145) 5.921 12.325 ( 0.000 -1.891 -2.655) 3.260 12.518 ( 0.000 5.236 -1.469) 5.438 14.673 ( -0.000 -1.694 9.832) 9.977 14.827 ( -0.000 -4.985 6.207) 7.961 14.866 ( 0.000 -4.824 -7.054) 8.546 15.044 ( 0.000 -0.641 -5.066) 5.107 15.140 ( 0.000 -0.789 -0.542) 0.957 15.242 ( -0.000 -0.046 0.947) 0.949 15.527 ( 0.000 2.764 0.043) 2.765 15.922 ( -0.000 -9.638 3.643) 10.304 16.006 ( 0.000 1.355 -14.481) 14.544 16.224 ( -0.000 -3.970 -0.805) 4.051 16.462 ( -0.000 -0.839 8.749) 8.789 16.815 ( -0.000 1.074 14.926) 14.964 17.175 ( 0.000 2.505 -9.597) 9.919 17.386 ( 0.000 4.159 -4.198) 5.909 ======================= Grid point 82 (33/44) ======================= q-point: (-0.29 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.239 ( 0.691 -16.819 -14.182) 22.012 2.298 ( 4.619 -20.428 -11.118) 23.711 2.462 ( -14.467 -4.916 8.481) 17.476 2.770 ( -21.662 -2.436 6.498) 22.747 3.214 ( 8.586 3.320 7.758) 12.039 3.299 ( 7.649 -3.165 -0.532) 8.295 3.408 ( 7.059 -2.597 -4.943) 9.001 3.489 ( 3.876 3.004 6.196) 7.901 3.662 ( -4.281 4.401 0.082) 6.140 3.749 ( -1.559 -2.349 -4.370) 5.201 3.806 ( -3.263 0.612 6.065) 6.914 3.884 ( -2.637 2.337 2.343) 4.231 4.037 ( 2.946 -0.875 -8.034) 8.602 4.089 ( -0.279 -4.283 -5.314) 6.831 4.143 ( -3.309 4.793 8.690) 10.461 4.239 ( 4.321 -12.173 -12.138) 17.725 4.332 ( 2.827 2.351 -6.232) 7.236 4.520 ( -12.120 0.716 5.609) 13.374 4.652 ( 2.659 -4.562 1.011) 5.376 4.906 ( -8.345 -1.469 -1.261) 8.566 5.126 ( 0.788 -2.788 0.785) 3.002 5.214 ( -3.464 0.616 -0.091) 3.520 5.268 ( 6.483 1.927 1.876) 7.018 5.334 ( 3.552 1.773 5.034) 6.411 5.524 ( 5.462 4.198 5.985) 9.125 5.609 ( 6.028 -0.914 -4.584) 7.628 5.673 ( -0.072 8.308 5.091) 9.744 5.720 ( 1.242 3.020 4.569) 5.616 5.808 ( 0.091 2.688 -8.810) 9.211 5.863 ( -0.123 4.339 -7.231) 8.434 7.070 ( 3.734 -0.099 0.997) 3.867 7.233 ( -2.395 9.611 7.655) 12.518 7.498 ( 2.468 3.562 6.850) 8.105 7.781 ( -4.307 9.525 -6.049) 12.078 8.097 ( 2.435 -5.302 2.779) 6.463 8.131 ( -0.226 -9.595 4.291) 10.514 8.511 ( 5.872 8.562 -10.488) 14.758 8.624 ( -4.512 7.908 3.558) 9.775 9.712 ( 2.447 -8.772 0.808) 9.143 9.923 ( -4.708 2.370 0.810) 5.332 10.157 ( 4.556 -4.517 -0.333) 6.425 10.383 ( -4.206 0.985 -0.653) 4.369 11.023 ( 2.966 1.998 0.620) 3.630 11.168 ( -2.248 5.556 1.015) 6.079 11.489 ( 2.551 3.313 -3.456) 5.424 11.537 ( 0.552 5.321 -1.011) 5.444 11.802 ( -1.899 -6.230 5.993) 8.851 11.845 ( -0.050 -2.403 5.915) 6.385 11.895 ( -1.420 -4.305 -2.799) 5.328 11.930 ( -1.939 -4.014 -7.463) 8.693 12.299 ( 3.857 -3.842 -0.536) 5.471 12.536 ( -2.831 6.991 -1.738) 7.740 14.727 ( 1.030 -5.249 -6.598) 8.493 14.755 ( 0.068 -7.145 5.082) 8.769 14.834 ( -7.196 1.623 9.029) 11.659 14.927 ( -1.724 -2.985 -8.800) 9.451 15.182 ( 4.142 0.636 1.282) 4.383 15.261 ( 3.127 -0.103 -1.601) 3.514 15.541 ( -2.139 -0.273 2.837) 3.564 15.747 ( -8.685 -1.693 -5.731) 10.542 15.953 ( 4.198 -3.860 -2.847) 6.375 16.118 ( -7.916 -2.016 -0.159) 8.170 16.647 ( 9.109 -0.160 7.204) 11.614 16.942 ( -4.497 2.396 3.516) 6.191 17.129 ( 6.691 -0.192 -2.926) 7.305 17.348 ( -2.085 2.139 -3.288) 4.442 ======================= Grid point 89 (34/44) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.857 ( 0.000 -18.591 -19.613) 27.024 1.901 ( 0.000 -25.135 -12.435) 28.042 2.705 ( -0.000 -2.667 12.495) 12.777 2.921 ( 0.000 -4.056 -7.381) 8.422 3.089 ( 0.000 -12.180 -23.495) 26.465 3.264 ( -0.000 -0.191 3.235) 3.240 3.297 ( -0.000 0.682 12.475) 12.494 3.459 ( 0.000 -2.022 -4.542) 4.971 3.603 ( 0.000 -1.571 -11.764) 11.868 3.715 ( 0.000 3.211 -2.674) 4.178 3.759 ( -0.000 -5.873 0.149) 5.875 3.882 ( 0.000 -2.774 -6.222) 6.812 4.013 ( -0.000 -0.216 2.842) 2.850 4.049 ( -0.000 8.356 5.488) 9.997 4.163 ( -0.000 -0.878 5.129) 5.203 4.238 ( 0.000 4.754 -9.905) 10.987 4.321 ( -0.000 4.249 1.948) 4.674 4.668 ( -0.000 -4.173 13.162) 13.808 4.717 ( -0.000 -2.131 9.836) 10.065 4.947 ( -0.000 -3.322 1.973) 3.864 5.193 ( 0.000 -2.254 -4.728) 5.237 5.195 ( 0.000 -2.889 -0.813) 3.001 5.307 ( -0.000 2.019 9.537) 9.749 5.359 ( -0.000 0.317 6.293) 6.301 5.402 ( 0.000 -0.323 -4.461) 4.473 5.654 ( -0.000 8.689 7.539) 11.504 5.685 ( 0.000 0.056 -10.522) 10.522 5.811 ( -0.000 7.193 5.246) 8.903 5.816 ( -0.000 4.043 7.341) 8.381 5.910 ( -0.000 3.402 4.488) 5.632 7.022 ( 0.000 -0.104 -4.362) 4.363 7.415 ( 0.000 11.511 2.100) 11.701 7.476 ( 0.000 4.288 -8.880) 9.862 7.887 ( 0.000 8.774 -2.908) 9.244 7.934 ( 0.000 -5.265 -9.132) 10.541 8.208 ( -0.000 -7.495 18.762) 20.203 8.460 ( 0.000 8.405 -6.301) 10.505 8.849 ( -0.000 10.053 12.075) 15.712 9.564 ( 0.000 -9.212 -6.585) 11.323 9.998 ( 0.000 2.550 -0.047) 2.551 10.040 ( 0.000 -6.602 -3.187) 7.331 10.414 ( 0.000 0.123 -0.366) 0.386 10.976 ( 0.000 2.345 -4.249) 4.854 11.311 ( -0.000 5.715 6.344) 8.538 11.361 ( 0.000 1.886 -10.043) 10.218 11.573 ( 0.000 0.441 -1.297) 1.370 11.794 ( -0.000 -6.661 0.224) 6.665 11.800 ( 0.000 -3.978 -7.165) 8.196 11.873 ( -0.000 -1.137 2.039) 2.334 11.971 ( -0.000 0.325 8.993) 8.999 12.226 ( -0.000 -6.918 3.381) 7.701 12.597 ( 0.000 9.493 -3.971) 10.290 14.548 ( 0.000 -3.027 -11.682) 12.068 14.773 ( -0.000 -8.992 6.231) 10.940 14.781 ( 0.000 -4.113 -10.898) 11.648 15.038 ( -0.000 -0.236 8.894) 8.897 15.153 ( 0.000 2.542 -0.014) 2.542 15.216 ( 0.000 1.448 0.169) 1.458 15.610 ( -0.000 -0.702 5.139) 5.187 15.739 ( 0.000 2.639 -8.594) 8.990 15.862 ( -0.000 -3.675 1.753) 4.071 16.194 ( -0.000 -1.368 0.984) 1.685 16.593 ( -0.000 -3.120 0.615) 3.180 16.900 ( 0.000 2.138 -15.016) 15.167 17.133 ( -0.000 -2.085 9.638) 9.861 17.383 ( -0.000 1.085 4.196) 4.334 ======================= Grid point 114 (35/44) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.402 ( -0.000 0.000 27.572) 27.572 2.402 ( -0.000 0.000 27.572) 27.572 2.819 ( 0.000 -0.000 -15.025) 15.025 2.925 ( -0.000 0.000 6.490) 6.490 2.925 ( -0.000 0.000 6.490) 6.490 3.222 ( 0.000 -0.000 -1.257) 1.257 3.369 ( 0.000 -0.000 -2.084) 2.084 3.369 ( 0.000 -0.000 -2.084) 2.084 3.669 ( 0.000 -0.000 -1.767) 1.767 3.669 ( 0.000 -0.000 -1.767) 1.767 3.900 ( 0.000 -0.000 -7.300) 7.300 3.997 ( -0.000 0.000 13.102) 13.102 4.001 ( 0.000 -0.000 -11.308) 11.308 4.001 ( 0.000 -0.000 -11.308) 11.308 4.146 ( -0.000 0.000 24.645) 24.645 4.459 ( -0.000 0.000 9.579) 9.579 4.467 ( -0.000 -0.000 -1.949) 1.949 4.467 ( 0.000 -0.000 -1.949) 1.949 4.941 ( -0.000 0.000 1.229) 1.229 4.941 ( -0.000 0.000 1.229) 1.229 5.078 ( 0.000 -0.000 -5.534) 5.534 5.078 ( 0.000 -0.000 -5.534) 5.534 5.157 ( 0.000 -0.000 -5.933) 5.933 5.166 ( -0.000 0.000 19.516) 19.516 5.250 ( -0.000 -0.000 1.375) 1.375 5.250 ( 0.000 0.000 1.375) 1.375 5.717 ( 0.000 -0.000 -9.108) 9.108 5.866 ( 0.000 -0.000 -1.388) 1.388 5.866 ( 0.000 -0.000 -1.388) 1.388 5.876 ( 0.000 -0.000 -1.791) 1.791 6.924 ( 0.000 -0.000 -2.894) 2.894 7.282 ( 0.000 -0.000 -20.221) 20.221 7.382 ( 0.000 -0.000 -11.987) 11.987 7.382 ( 0.000 -0.000 -11.987) 11.987 8.096 ( -0.000 0.000 12.287) 12.287 8.581 ( -0.000 -0.000 -3.078) 3.078 8.581 ( 0.000 -0.000 -3.078) 3.078 8.898 ( -0.000 0.000 1.210) 1.210 9.721 ( -0.000 0.000 3.047) 3.047 9.721 ( 0.000 0.000 3.047) 3.047 10.239 ( 0.000 -0.000 -1.716) 1.716 10.239 ( 0.000 -0.000 -1.716) 1.716 11.190 ( 0.000 -0.000 -5.779) 5.779 11.190 ( 0.000 -0.000 -5.779) 5.779 11.553 ( 0.000 -0.000 -4.890) 4.890 11.553 ( 0.000 -0.000 -4.890) 4.890 11.680 ( -0.000 0.000 2.473) 2.473 11.680 ( -0.000 0.000 2.473) 2.473 11.971 ( -0.000 0.000 9.655) 9.655 11.971 ( -0.000 0.000 9.655) 9.655 12.305 ( -0.000 0.000 8.520) 8.520 12.669 ( 0.000 -0.000 -9.619) 9.619 14.363 ( -0.000 0.000 1.539) 1.539 14.985 ( -0.000 0.000 2.213) 2.213 14.985 ( -0.000 0.000 2.213) 2.213 14.986 ( -0.000 0.000 8.986) 8.986 14.999 ( 0.000 -0.000 -0.959) 0.959 15.408 ( 0.000 -0.000 -3.894) 3.894 15.408 ( 0.000 -0.000 -3.894) 3.894 16.022 ( -0.000 0.000 10.700) 10.700 16.022 ( -0.000 0.000 10.700) 10.700 16.491 ( 0.000 -0.000 -7.342) 7.342 16.537 ( 0.000 -0.000 -12.777) 12.777 16.854 ( -0.000 -0.000 4.242) 4.242 16.854 ( 0.000 0.000 4.242) 4.242 17.285 ( -0.000 0.000 1.390) 1.390 ======================= Grid point 115 (36/44) ======================= q-point: ( 0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( -12.029 -6.945 -0.203) 13.892 2.600 ( -13.366 -7.717 7.222) 17.040 2.707 ( -0.286 -0.165 21.457) 21.459 2.857 ( -5.338 -3.082 23.160) 23.966 3.207 ( 8.104 4.679 4.774) 10.506 3.279 ( 5.216 3.012 -0.096) 6.024 3.360 ( -0.001 -0.000 -3.661) 3.661 3.389 ( 4.622 2.669 0.577) 5.368 3.585 ( -4.689 -2.707 -2.143) 5.823 3.659 ( 1.385 0.800 -3.312) 3.678 3.732 ( -2.905 -1.677 -10.316) 10.848 3.842 ( -2.481 -1.432 -5.535) 6.233 3.873 ( -3.493 -2.017 -4.863) 6.319 4.176 ( 6.736 3.889 2.016) 8.035 4.287 ( -8.296 -4.790 0.578) 9.597 4.472 ( -0.807 -0.466 -1.972) 2.181 4.507 ( 6.201 3.580 18.520) 19.856 4.626 ( -1.388 -0.802 7.719) 7.884 4.812 ( -6.533 -3.772 -3.290) 8.230 4.978 ( 1.376 0.794 -0.115) 1.593 4.988 ( 0.064 0.037 1.004) 1.006 5.144 ( 0.647 0.374 1.971) 2.108 5.145 ( 5.134 2.964 -4.102) 7.209 5.246 ( 6.715 3.877 -2.499) 8.147 5.291 ( 2.042 1.179 -4.252) 4.861 5.377 ( 2.437 1.407 7.652) 8.153 5.668 ( 2.939 1.697 -3.587) 4.938 5.722 ( -6.181 -3.569 -4.033) 8.198 5.787 ( -1.200 -0.693 -6.082) 6.238 6.054 ( 13.431 7.754 -2.780) 15.756 6.908 ( 0.377 0.218 0.300) 0.529 7.021 ( -3.287 -1.897 -12.944) 13.488 7.166 ( -3.227 -1.863 -5.468) 6.617 7.442 ( 9.438 5.449 -4.080) 11.637 8.200 ( -3.867 -2.233 10.551) 11.457 8.297 ( -10.358 -5.980 -8.473) 14.658 8.702 ( 10.906 6.296 -9.575) 15.820 8.901 ( -0.094 -0.054 -2.274) 2.276 9.619 ( -8.090 -4.671 6.837) 11.576 9.928 ( 6.747 3.895 6.189) 9.950 10.155 ( -3.182 -1.837 -1.100) 3.835 10.259 ( 0.467 0.269 -1.630) 1.717 11.081 ( -0.896 -0.517 -6.057) 6.144 11.168 ( 1.444 0.834 -3.734) 4.089 11.405 ( -2.408 -1.390 -6.839) 7.383 11.542 ( 3.004 1.734 -5.536) 6.533 11.703 ( -2.721 -1.571 6.619) 7.327 11.758 ( 0.200 0.115 5.622) 5.627 12.059 ( -1.440 -0.831 5.517) 5.762 12.081 ( 0.542 0.313 5.552) 5.587 12.370 ( -0.544 -0.314 2.263) 2.348 12.559 ( 0.605 0.349 -7.806) 7.837 14.426 ( 0.523 0.302 6.561) 6.589 14.880 ( -8.530 -4.925 3.181) 10.351 15.022 ( -0.185 -0.107 3.212) 3.219 15.087 ( 0.920 0.531 4.195) 4.328 15.096 ( 2.954 1.705 2.535) 4.249 15.333 ( 0.503 0.290 -1.556) 1.661 15.402 ( 1.297 0.749 -4.959) 5.180 16.016 ( -8.470 -4.890 10.317) 14.216 16.286 ( 4.929 2.846 13.053) 14.239 16.323 ( -4.841 -2.795 -12.953) 14.108 16.415 ( -1.669 -0.964 0.259) 1.945 16.695 ( -5.872 -3.390 -2.574) 7.252 17.117 ( 10.461 6.039 0.910) 12.113 17.282 ( 1.475 0.852 -3.411) 3.813 ======================= Grid point 116 (37/44) ======================= q-point: (-0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.305 ( -20.799 -12.008 6.583) 24.903 2.377 ( -17.751 -10.249 13.631) 24.616 2.902 ( -1.581 -0.913 11.178) 11.326 3.107 ( -0.964 -0.557 15.772) 15.811 3.238 ( -3.786 -2.186 -3.468) 5.580 3.244 ( -5.369 -3.100 -2.770) 6.790 3.407 ( 5.901 3.407 0.382) 6.825 3.417 ( -2.397 -1.384 -3.253) 4.271 3.524 ( 0.262 0.151 -6.063) 6.071 3.619 ( -0.502 -0.290 5.568) 5.598 3.619 ( -2.552 -1.473 -1.850) 3.479 3.824 ( 2.169 1.253 6.384) 6.858 3.828 ( 3.269 1.887 -0.030) 3.774 4.164 ( -5.615 -3.242 -0.132) 6.485 4.274 ( 3.344 1.931 -3.211) 5.022 4.389 ( -13.995 -8.080 -5.774) 17.160 4.408 ( -0.798 -0.461 -4.145) 4.246 4.833 ( 7.274 4.200 10.650) 13.564 4.914 ( 4.990 2.881 7.959) 9.825 4.969 ( -0.435 -0.251 -3.106) 3.146 5.057 ( 1.925 1.111 7.445) 7.770 5.164 ( 0.724 0.418 0.982) 1.290 5.165 ( 0.236 0.136 -10.115) 10.119 5.285 ( 7.177 4.144 -4.513) 9.436 5.407 ( 9.295 5.366 -1.826) 10.887 5.439 ( -0.417 -0.241 0.465) 0.669 5.583 ( -1.720 -0.993 -1.972) 2.799 5.672 ( 2.176 1.257 -6.040) 6.542 5.712 ( 4.767 2.752 -9.258) 10.770 6.215 ( 11.319 6.535 -13.781) 18.993 6.884 ( -2.215 -1.279 1.112) 2.789 6.979 ( 3.305 1.908 6.423) 7.472 7.138 ( 0.295 0.171 5.610) 5.620 7.620 ( 7.731 4.464 4.534) 10.012 8.001 ( -6.773 -3.910 -10.089) 12.765 8.237 ( -3.295 -1.902 7.495) 8.405 8.770 ( 11.527 6.655 -13.701) 19.102 8.805 ( -2.864 -1.653 -8.980) 9.570 9.585 ( -7.481 -4.319 11.429) 14.326 10.083 ( -3.286 -1.897 -0.515) 3.829 10.129 ( 2.744 1.584 7.538) 8.177 10.225 ( -0.145 -0.084 -0.807) 0.824 10.996 ( -0.799 -0.461 -4.676) 4.766 11.167 ( 1.119 0.646 0.298) 1.326 11.310 ( 1.265 0.730 -5.969) 6.145 11.540 ( 2.558 1.477 -3.502) 4.582 11.738 ( -3.172 -1.832 7.793) 8.611 11.817 ( -0.966 -0.558 4.879) 5.005 12.041 ( -4.048 -2.337 0.906) 4.761 12.124 ( 0.213 0.123 -0.498) 0.555 12.364 ( -0.576 -0.333 0.568) 0.875 12.490 ( 0.754 0.435 -6.421) 6.479 14.520 ( -1.684 -0.972 8.295) 8.520 14.752 ( -9.562 -5.520 6.235) 12.680 15.052 ( -1.203 -0.694 2.320) 2.704 15.120 ( 0.761 0.439 -0.630) 1.081 15.136 ( 0.023 0.013 0.089) 0.093 15.323 ( -1.618 -0.934 -6.938) 7.185 15.412 ( 4.736 2.734 4.186) 6.887 15.966 ( -8.297 -4.790 8.266) 12.654 16.041 ( -6.925 -3.998 -11.764) 14.224 16.446 ( -0.734 -0.424 3.611) 3.709 16.514 ( 1.258 0.726 11.968) 12.056 16.549 ( -3.132 -1.808 -2.093) 4.179 17.251 ( 3.241 1.871 -3.653) 5.229 17.299 ( 8.040 4.642 -5.509) 10.795 ======================= Grid point 117 (38/44) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( -20.295 -11.717 12.597) 26.606 2.186 ( -21.707 -12.533 14.428) 28.922 2.940 ( -3.462 -1.999 3.511) 5.320 2.952 ( -4.470 -2.581 -14.131) 15.044 3.065 ( -12.952 -7.478 11.404) 18.808 3.337 ( -1.936 -1.118 -2.636) 3.456 3.362 ( -1.359 -0.785 10.541) 10.657 3.462 ( 0.393 0.227 -3.194) 3.226 3.483 ( 0.663 0.383 2.051) 2.189 3.605 ( 2.623 1.515 3.180) 4.392 3.725 ( -0.608 -0.351 9.742) 9.768 3.941 ( 7.057 4.074 -0.659) 8.176 3.993 ( -7.814 -4.511 7.565) 11.774 4.030 ( 0.870 0.502 3.882) 4.010 4.111 ( -3.229 -1.864 -8.213) 9.019 4.243 ( -0.875 -0.505 -3.758) 3.891 4.340 ( 0.945 0.546 -6.593) 6.682 4.872 ( -2.011 -1.161 -8.776) 9.078 4.943 ( -3.547 -2.048 -14.801) 15.357 5.009 ( 0.649 0.375 0.762) 1.069 5.092 ( 1.492 0.861 9.329) 9.486 5.181 ( 3.367 1.944 -2.646) 4.703 5.246 ( 4.746 2.740 9.235) 10.738 5.354 ( 5.139 2.967 -7.007) 9.182 5.458 ( 1.291 0.746 -8.763) 8.889 5.484 ( 0.835 0.482 8.913) 8.965 5.642 ( 5.289 3.053 -5.269) 8.066 5.659 ( 8.735 5.043 1.134) 10.149 5.748 ( 8.010 4.624 -7.305) 11.786 6.119 ( 1.393 0.804 -19.421) 19.487 6.936 ( -0.067 -0.039 7.893) 7.893 7.185 ( 8.308 4.797 6.489) 11.582 7.294 ( 2.501 1.444 11.710) 12.060 7.819 ( 0.486 0.280 -6.608) 6.632 7.826 ( 1.932 1.115 11.101) 11.323 8.293 ( 2.106 1.216 4.583) 5.188 8.560 ( -6.008 -3.469 -15.328) 16.824 8.817 ( 11.093 6.405 -13.789) 18.821 9.595 ( -6.974 -4.027 11.272) 13.853 10.013 ( -2.725 -1.573 -0.591) 3.202 10.112 ( -5.136 -2.965 2.025) 6.267 10.345 ( 4.186 2.417 4.100) 6.339 10.941 ( -0.776 -0.448 -0.510) 1.031 11.229 ( 1.375 0.794 5.671) 5.889 11.294 ( 4.385 2.532 -5.902) 7.776 11.551 ( 1.926 1.112 -1.592) 2.735 11.773 ( -3.405 -1.966 7.735) 8.677 11.842 ( -2.332 -1.346 3.789) 4.649 11.952 ( -4.407 -2.544 -0.999) 5.186 12.073 ( -0.573 -0.331 -6.138) 6.174 12.390 ( -2.570 -1.484 -7.102) 7.697 12.417 ( 3.463 1.999 4.272) 5.851 14.529 ( -6.967 -4.022 8.135) 11.441 14.721 ( -4.523 -2.612 10.220) 11.477 14.977 ( -5.741 -3.314 -3.347) 7.426 15.134 ( 0.310 0.179 -0.270) 0.449 15.153 ( 4.329 2.499 -4.448) 6.691 15.182 ( -4.061 -2.345 -2.949) 5.539 15.576 ( 4.139 2.390 6.944) 8.430 15.771 ( -4.735 -2.734 -10.758) 12.067 15.920 ( -5.466 -3.156 4.805) 7.933 16.317 ( -4.228 -2.441 -7.318) 8.797 16.617 ( -2.293 -1.324 5.807) 6.383 16.670 ( 1.727 0.997 14.339) 14.477 17.236 ( 1.025 0.592 -5.375) 5.504 17.371 ( 6.845 3.952 -6.814) 10.436 ======================= Grid point 122 (39/44) ======================= q-point: ( 0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.669 ( -0.000 -12.032 11.490) 16.637 2.772 ( -0.000 -8.022 8.121) 11.415 2.902 ( -0.000 -2.342 12.366) 12.585 3.126 ( -0.000 -4.128 3.323) 5.299 3.160 ( -0.000 2.468 8.292) 8.652 3.305 ( 0.000 2.004 -3.098) 3.690 3.363 ( -0.000 2.061 5.472) 5.848 3.397 ( -0.000 -1.453 7.712) 7.847 3.533 ( 0.000 -4.306 -6.072) 7.444 3.543 ( -0.000 -9.370 -0.900) 9.413 3.714 ( 0.000 5.390 -2.651) 6.007 3.735 ( -0.000 -0.516 0.078) 0.522 3.940 ( 0.000 8.040 -4.202) 9.072 4.141 ( 0.000 4.598 -3.820) 5.978 4.307 ( -0.000 -6.711 -0.299) 6.717 4.371 ( 0.000 -3.960 -5.843) 7.058 4.694 ( -0.000 0.748 7.386) 7.423 4.740 ( -0.000 -2.818 9.662) 10.065 4.799 ( -0.000 -3.172 1.004) 3.328 5.015 ( -0.000 3.103 1.852) 3.613 5.027 ( -0.000 0.345 3.616) 3.632 5.087 ( 0.000 4.141 -2.887) 5.048 5.159 ( 0.000 9.666 -0.532) 9.681 5.199 ( 0.000 -1.935 -8.513) 8.730 5.208 ( -0.000 1.158 0.956) 1.501 5.396 ( 0.000 5.256 -3.030) 6.067 5.611 ( 0.000 -5.145 -9.768) 11.040 5.645 ( 0.000 -0.283 -0.549) 0.618 5.845 ( 0.000 8.732 -9.441) 12.860 5.850 ( 0.000 4.094 -7.114) 8.208 6.926 ( 0.000 -1.344 -2.223) 2.597 6.930 ( -0.000 0.674 3.017) 3.091 7.155 ( -0.000 -4.828 5.093) 7.018 7.468 ( -0.000 13.275 5.407) 14.334 8.150 ( 0.000 -9.066 -12.009) 15.047 8.361 ( -0.000 -3.957 7.642) 8.605 8.478 ( 0.000 8.096 -16.103) 18.024 8.860 ( 0.000 -1.540 -5.498) 5.710 9.745 ( -0.000 -7.897 12.391) 14.693 10.014 ( -0.000 7.162 6.458) 9.643 10.120 ( -0.000 -5.563 -1.198) 5.690 10.273 ( 0.000 4.545 -1.338) 4.738 10.985 ( 0.000 -5.601 -2.361) 6.078 11.169 ( 0.000 6.371 -1.893) 6.646 11.305 ( 0.000 -3.621 -7.024) 7.903 11.476 ( 0.000 6.185 -6.556) 9.013 11.794 ( -0.000 -3.110 7.434) 8.058 11.834 ( -0.000 -0.458 6.214) 6.231 12.112 ( -0.000 -1.556 1.447) 2.125 12.124 ( -0.000 -0.221 1.490) 1.507 12.375 ( 0.000 -0.232 -1.418) 1.437 12.463 ( 0.000 1.369 -6.618) 6.758 14.538 ( -0.000 0.444 10.061) 10.071 14.984 ( -0.000 -6.688 6.325) 9.205 15.027 ( -0.000 -2.317 2.909) 3.720 15.104 ( 0.000 0.393 -1.831) 1.873 15.154 ( -0.000 2.579 4.550) 5.230 15.245 ( 0.000 -4.379 -2.988) 5.302 15.394 ( 0.000 5.674 -2.413) 6.166 16.162 ( 0.000 0.634 -15.832) 15.845 16.166 ( -0.000 -9.617 10.440) 14.194 16.399 ( -0.000 -0.493 8.476) 8.491 16.500 ( -0.000 5.860 10.472) 12.000 16.627 ( -0.000 -15.354 -1.716) 15.450 17.122 ( 0.000 13.312 -2.682) 13.579 17.204 ( 0.000 1.734 -8.021) 8.206 ======================= Grid point 123 (40/44) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.568 ( -14.905 -11.916 9.341) 21.246 2.755 ( -13.729 -8.538 16.873) 23.368 2.984 ( -0.148 -7.978 3.937) 8.898 3.028 ( -3.861 -9.052 -11.825) 15.384 3.157 ( 5.421 -5.300 -0.497) 7.598 3.312 ( 4.021 -0.312 -2.858) 4.943 3.427 ( -1.897 2.147 1.664) 3.313 3.436 ( -0.413 -1.803 3.216) 3.710 3.522 ( 2.108 -2.063 7.098) 7.687 3.595 ( 1.073 0.549 9.127) 9.206 3.769 ( -2.714 0.803 0.918) 2.975 3.791 ( -0.400 8.754 4.962) 10.070 3.934 ( -0.159 3.428 4.429) 5.603 4.148 ( 5.935 3.709 -8.685) 11.154 4.166 ( -4.177 -5.552 -5.449) 8.830 4.320 ( 2.320 -0.430 -5.304) 5.806 4.526 ( -15.226 -6.512 0.441) 16.566 4.844 ( 4.412 -6.967 4.735) 9.510 4.924 ( 1.831 5.726 6.386) 8.770 4.962 ( -0.350 -6.865 -10.623) 12.653 5.036 ( -2.373 -0.278 -5.070) 5.604 5.100 ( 4.046 2.577 0.370) 4.812 5.183 ( 5.505 0.718 4.204) 6.964 5.240 ( -2.410 7.872 1.434) 8.357 5.299 ( 7.783 4.820 -1.149) 9.227 5.434 ( 0.703 4.205 -2.471) 4.927 5.508 ( 5.350 3.623 -4.549) 7.902 5.614 ( -0.660 0.334 -2.145) 2.269 5.666 ( -6.045 7.388 -7.492) 12.135 5.926 ( 9.870 5.046 -13.516) 17.480 6.951 ( -0.433 1.440 5.573) 5.773 7.007 ( 3.256 1.532 3.933) 5.331 7.250 ( 0.507 -1.184 13.272) 13.335 7.725 ( 2.961 12.290 12.138) 17.525 7.875 ( -3.394 -3.496 -15.432) 16.183 8.309 ( -1.541 0.189 -4.694) 4.944 8.490 ( 8.733 0.881 -5.467) 10.340 8.721 ( -3.571 -4.803 -8.082) 10.057 9.805 ( -5.969 -4.106 11.938) 13.964 10.048 ( -0.380 -6.156 -2.018) 6.489 10.175 ( 5.129 2.413 5.073) 7.607 10.273 ( -3.141 4.796 -1.147) 5.847 10.953 ( 0.409 -2.831 2.366) 3.712 11.182 ( -0.196 -0.484 -5.007) 5.034 11.236 ( 1.086 5.487 0.133) 5.595 11.463 ( 2.705 5.561 -6.908) 9.272 11.850 ( -1.495 -3.682 7.904) 8.847 11.893 ( -1.092 -1.794 5.589) 5.970 12.067 ( -2.277 -2.948 -2.027) 4.241 12.101 ( -1.011 -1.149 -3.380) 3.710 12.356 ( 0.905 -0.021 -1.031) 1.372 12.414 ( 0.259 2.383 -4.825) 5.388 14.662 ( -1.691 -0.148 10.289) 10.429 14.925 ( -8.332 -6.460 6.993) 12.651 15.025 ( 2.201 -4.504 -5.032) 7.103 15.067 ( -0.582 -1.690 -1.392) 2.265 15.171 ( -0.864 0.919 0.818) 1.504 15.248 ( 2.155 -0.952 -2.136) 3.180 15.456 ( 1.877 3.668 5.542) 6.906 15.928 ( -4.502 -0.357 -14.976) 15.643 16.145 ( -6.867 -8.611 8.397) 13.850 16.398 ( -3.335 -10.390 -3.900) 11.588 16.582 ( 5.142 -3.571 9.746) 11.584 16.702 ( -2.151 5.508 10.975) 12.467 17.140 ( 4.773 3.102 -8.567) 10.286 17.196 ( 2.576 9.673 -5.995) 11.668 ======================= Grid point 124 (41/44) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.373 ( -17.897 -9.515 13.655) 24.439 2.577 ( -21.999 -9.248 9.409) 25.652 2.718 ( 0.068 -14.505 -14.120) 20.243 2.891 ( 2.799 -17.271 -1.482) 17.559 3.232 ( 1.685 0.553 6.490) 6.728 3.282 ( 0.240 4.096 -8.283) 9.244 3.434 ( -6.123 4.204 3.582) 8.246 3.494 ( 0.761 3.334 1.191) 3.621 3.602 ( -0.868 1.782 -0.657) 2.088 3.700 ( -2.513 -1.484 10.255) 10.662 3.779 ( 7.522 -2.042 3.368) 8.491 3.920 ( -3.687 4.985 8.657) 10.648 3.970 ( 0.439 -5.129 -11.318) 12.434 4.103 ( 5.022 0.705 4.318) 6.660 4.165 ( 4.066 1.935 -0.697) 4.557 4.236 ( -2.752 2.927 -10.606) 11.341 4.303 ( -16.623 -4.251 13.396) 21.768 4.694 ( 2.478 -11.486 -15.411) 19.379 4.817 ( -5.966 -3.058 -3.814) 7.713 4.933 ( 4.800 -7.710 -3.582) 9.763 5.098 ( 3.149 2.973 4.247) 6.065 5.178 ( 5.494 3.409 -4.569) 7.917 5.236 ( -3.086 4.667 1.625) 5.826 5.342 ( 3.591 1.641 -2.143) 4.492 5.434 ( 1.465 6.227 8.251) 10.440 5.515 ( 5.271 8.101 -0.020) 9.665 5.589 ( 2.609 6.089 -5.977) 8.923 5.619 ( 5.976 4.181 -1.146) 7.383 5.682 ( 0.308 3.838 8.200) 9.059 5.869 ( 4.088 0.589 -14.099) 14.691 7.038 ( -0.876 3.511 4.541) 5.806 7.133 ( 7.244 2.350 0.047) 7.616 7.452 ( 0.086 1.845 13.795) 13.918 7.659 ( 3.514 0.267 -12.450) 12.939 8.028 ( -0.287 7.756 15.032) 16.917 8.263 ( 4.888 1.290 -6.398) 8.154 8.479 ( -8.434 -3.787 -8.158) 12.330 8.556 ( 8.475 0.221 -4.820) 9.752 9.806 ( -7.475 -2.479 7.886) 11.145 9.956 ( 0.746 -6.583 -3.347) 7.422 10.222 ( -5.936 3.608 0.156) 6.948 10.322 ( 5.657 -0.588 1.644) 5.921 10.990 ( -1.951 1.544 4.804) 5.410 11.130 ( 5.057 -1.015 -6.149) 8.026 11.349 ( 0.456 6.396 6.546) 9.163 11.476 ( 4.744 4.070 -5.799) 8.526 11.890 ( -2.537 -3.793 7.927) 9.147 11.912 ( -2.287 -2.788 4.332) 5.636 11.962 ( -3.332 -3.344 -3.498) 5.875 11.991 ( -1.729 -2.557 -7.402) 8.020 12.366 ( -2.845 2.340 -3.188) 4.872 12.404 ( 4.666 0.679 1.971) 5.110 14.718 ( -6.795 -1.413 9.129) 11.468 14.876 ( -3.478 -4.637 7.913) 9.809 14.932 ( 2.548 -3.082 -9.296) 10.120 14.970 ( -2.989 -6.736 -4.482) 8.626 15.197 ( -1.649 4.303 -0.372) 4.624 15.221 ( -0.288 0.282 0.652) 0.766 15.618 ( 4.106 -1.883 9.460) 10.483 15.681 ( -4.307 -1.340 -10.598) 11.518 16.051 ( -9.160 -4.719 4.664) 11.310 16.212 ( -0.131 -9.588 -5.553) 11.081 16.736 ( -5.982 4.874 -0.405) 7.726 16.794 ( 5.665 -1.304 10.725) 12.199 17.174 ( -0.471 5.328 -5.357) 7.570 17.233 ( 7.734 3.601 -2.432) 8.871 ======================= Grid point 130 (42/44) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.663 ( -0.000 -16.359 -3.365) 16.701 2.780 ( -0.000 -9.642 2.383) 9.932 2.841 ( -0.000 -20.937 -4.608) 21.438 3.077 ( -0.000 -2.326 0.470) 2.373 3.165 ( -0.000 -6.125 16.147) 17.270 3.212 ( 0.000 0.879 -1.231) 1.513 3.404 ( 0.000 -3.525 -2.754) 4.473 3.450 ( -0.000 -1.275 0.828) 1.520 3.520 ( -0.000 6.845 3.375) 7.631 3.751 ( -0.000 3.756 3.280) 4.986 3.903 ( -0.000 -3.074 10.889) 11.315 3.917 ( 0.000 2.605 -3.877) 4.671 3.971 ( 0.000 5.357 -13.519) 14.542 4.012 ( -0.000 1.406 11.627) 11.712 4.097 ( 0.000 1.905 -4.807) 5.171 4.219 ( 0.000 2.345 -7.490) 7.849 4.631 ( 0.000 -15.150 -12.450) 19.609 4.674 ( -0.000 -6.898 3.668) 7.813 4.808 ( -0.000 -8.374 5.225) 9.871 5.044 ( -0.000 6.131 2.684) 6.693 5.072 ( 0.000 -0.218 -3.815) 3.822 5.103 ( 0.000 3.574 -0.062) 3.574 5.117 ( -0.000 1.183 3.067) 3.287 5.254 ( -0.000 3.961 3.234) 5.114 5.366 ( 0.000 7.376 0.114) 7.377 5.452 ( -0.000 6.759 2.464) 7.194 5.494 ( 0.000 4.722 -3.307) 5.765 5.628 ( 0.000 5.635 -5.137) 7.625 5.713 ( 0.000 6.683 0.361) 6.693 5.727 ( 0.000 3.573 -7.414) 8.230 7.023 ( -0.000 1.246 0.706) 1.433 7.052 ( -0.000 4.927 4.993) 7.015 7.429 ( -0.000 -0.206 14.986) 14.987 7.679 ( 0.000 0.272 -15.641) 15.643 7.995 ( -0.000 11.425 14.206) 18.231 8.157 ( 0.000 10.105 -17.967) 20.614 8.448 ( -0.000 -10.440 8.671) 13.572 8.622 ( 0.000 -3.914 -5.928) 7.104 9.928 ( -0.000 -7.625 1.044) 7.696 9.982 ( -0.000 -2.918 2.561) 3.882 10.170 ( -0.000 -0.451 1.165) 1.250 10.328 ( 0.000 5.301 -1.320) 5.463 10.995 ( -0.000 -1.169 4.773) 4.914 11.099 ( 0.000 0.736 -3.987) 4.054 11.329 ( -0.000 7.117 4.000) 8.164 11.386 ( 0.000 5.737 -8.138) 9.956 11.926 ( -0.000 -3.808 7.477) 8.391 11.950 ( -0.000 -3.661 5.416) 6.538 12.009 ( 0.000 -3.623 -4.364) 5.672 12.034 ( 0.000 -2.730 -6.012) 6.602 12.330 ( 0.000 -0.687 -0.228) 0.724 12.403 ( 0.000 4.413 -2.281) 4.967 14.813 ( -0.000 0.227 10.912) 10.914 14.871 ( 0.000 -5.842 -8.689) 10.470 15.014 ( 0.000 -3.930 -3.833) 5.490 15.029 ( -0.000 -7.358 5.664) 9.286 15.145 ( 0.000 -0.999 -1.040) 1.442 15.230 ( 0.000 1.248 -0.545) 1.361 15.556 ( -0.000 0.605 9.183) 9.203 15.782 ( 0.000 2.964 -14.755) 15.049 16.166 ( -0.000 -13.762 2.775) 14.039 16.326 ( -0.000 -8.895 -1.300) 8.989 16.612 ( -0.000 -2.577 9.246) 9.599 16.940 ( -0.000 5.365 12.915) 13.985 16.977 ( 0.000 3.379 -12.877) 13.313 17.198 ( 0.000 10.216 -5.206) 11.466 ======================= Grid point 171 (43/44) ======================= q-point: ( 0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.978 ( -0.000 0.000 5.149) 5.149 2.978 ( -0.000 0.000 5.149) 5.149 3.036 ( -0.000 0.000 24.216) 24.216 3.157 ( 0.000 -0.000 -3.543) 3.543 3.157 ( 0.000 -0.000 -3.543) 3.543 3.269 ( -0.000 0.000 4.035) 4.035 3.496 ( -0.000 0.000 7.461) 7.461 3.496 ( -0.000 0.000 7.461) 7.461 3.538 ( 0.000 -0.000 -9.519) 9.519 3.598 ( -0.000 -0.000 -0.248) 0.248 3.598 ( 0.000 0.000 -0.248) 0.248 3.840 ( -0.000 0.000 8.367) 8.367 3.840 ( -0.000 0.000 8.367) 8.367 3.969 ( 0.000 -0.000 -14.824) 14.824 4.302 ( 0.000 -0.000 -8.524) 8.524 4.302 ( 0.000 -0.000 -8.524) 8.524 4.813 ( -0.000 0.000 8.397) 8.397 4.867 ( -0.000 0.000 6.860) 6.860 4.951 ( -0.000 0.000 1.653) 1.653 4.951 ( 0.000 0.000 1.653) 1.653 5.054 ( -0.000 0.000 1.558) 1.558 5.076 ( -0.000 0.000 5.491) 5.491 5.076 ( -0.000 0.000 5.491) 5.491 5.159 ( 0.000 -0.000 -3.656) 3.656 5.159 ( 0.000 -0.000 -3.656) 3.656 5.266 ( 0.000 -0.000 -6.918) 6.918 5.554 ( 0.000 -0.000 -14.780) 14.780 5.554 ( 0.000 -0.000 -14.780) 14.780 5.637 ( 0.000 -0.000 -1.615) 1.615 5.715 ( 0.000 -0.000 -5.310) 5.310 6.942 ( -0.000 0.000 2.766) 2.766 6.961 ( -0.000 0.000 3.026) 3.026 7.395 ( -0.000 0.000 13.027) 13.027 7.395 ( -0.000 0.000 13.027) 13.027 8.086 ( 0.000 -0.000 -19.608) 19.608 8.086 ( 0.000 -0.000 -19.608) 19.608 8.519 ( -0.000 0.000 9.958) 9.958 8.824 ( 0.000 -0.000 -5.249) 5.249 9.998 ( -0.000 0.000 8.609) 8.609 9.998 ( -0.000 0.000 8.609) 8.609 10.182 ( 0.000 -0.000 -1.850) 1.850 10.182 ( 0.000 -0.000 -1.850) 1.850 11.066 ( -0.000 0.000 1.213) 1.213 11.066 ( 0.000 0.000 1.213) 1.213 11.283 ( 0.000 -0.000 -7.704) 7.704 11.283 ( 0.000 -0.000 -7.704) 7.704 11.922 ( -0.000 0.000 7.139) 7.139 11.922 ( -0.000 0.000 7.139) 7.139 12.125 ( 0.000 -0.000 -1.914) 1.914 12.125 ( 0.000 -0.000 -1.914) 1.914 12.348 ( 0.000 -0.000 -2.481) 2.481 12.374 ( 0.000 -0.000 -4.793) 4.793 14.676 ( -0.000 0.000 11.310) 11.310 15.048 ( 0.000 -0.000 -6.401) 6.401 15.103 ( -0.000 0.000 3.829) 3.829 15.103 ( -0.000 0.000 3.829) 3.829 15.258 ( 0.000 -0.000 -4.084) 4.084 15.258 ( 0.000 -0.000 -4.084) 4.084 15.280 ( -0.000 0.000 14.892) 14.892 15.947 ( 0.000 -0.000 -17.418) 17.418 16.486 ( -0.000 0.000 12.083) 12.083 16.486 ( -0.000 0.000 12.083) 12.083 16.547 ( -0.000 0.000 10.536) 10.536 16.835 ( -0.000 -0.000 -5.245) 5.245 16.835 ( 0.000 -0.000 -5.245) 5.245 17.054 ( 0.000 -0.000 -12.193) 12.193 ======================= Grid point 172 (44/44) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.849 ( -13.370 -7.719 8.049) 17.411 3.008 ( -5.691 -3.286 -8.516) 10.756 3.069 ( -7.933 -4.580 4.491) 10.201 3.103 ( -0.518 -0.299 2.788) 2.851 3.230 ( -7.101 -4.100 4.873) 9.538 3.328 ( -0.187 -0.108 2.795) 2.804 3.406 ( 0.793 0.458 3.587) 3.702 3.486 ( -4.629 -2.672 -1.927) 5.682 3.572 ( -1.511 -0.872 -10.130) 10.279 3.661 ( 5.302 3.061 1.113) 6.222 3.668 ( 8.622 4.978 7.493) 12.460 3.815 ( 2.487 1.436 1.240) 3.128 3.985 ( 2.669 1.541 3.599) 4.738 4.037 ( 2.497 1.441 12.584) 12.910 4.129 ( -3.634 -2.098 -10.658) 11.454 4.181 ( 0.825 0.477 -13.008) 13.043 4.754 ( -14.549 -8.400 8.953) 19.037 4.910 ( -3.060 -1.766 -6.764) 7.631 4.916 ( 2.384 1.376 3.137) 4.173 4.980 ( 0.550 0.318 -3.230) 3.292 5.032 ( -6.518 -3.763 0.727) 7.561 5.100 ( 1.104 0.637 2.263) 2.597 5.120 ( -0.063 -0.036 -0.789) 0.792 5.197 ( 9.631 5.560 1.280) 11.194 5.297 ( 2.753 1.589 -6.829) 7.533 5.311 ( 5.401 3.118 12.568) 14.030 5.347 ( 5.406 3.121 -6.863) 9.277 5.475 ( 4.322 2.495 -7.996) 9.426 5.630 ( 0.226 0.130 1.987) 2.004 5.704 ( 5.405 3.120 -7.806) 9.994 6.988 ( 0.739 0.426 2.760) 2.889 7.009 ( 2.314 1.336 0.703) 2.763 7.486 ( -3.462 -1.999 17.297) 17.753 7.707 ( -4.969 -2.869 -18.798) 19.654 7.755 ( 8.629 4.982 17.309) 19.972 8.010 ( 10.121 5.843 -19.184) 22.463 8.602 ( -3.177 -1.834 8.281) 9.058 8.695 ( -4.875 -2.815 -7.754) 9.582 9.991 ( -5.948 -3.434 7.314) 10.033 10.093 ( -2.606 -1.505 -3.890) 4.918 10.190 ( 4.215 2.434 2.355) 5.407 10.195 ( 2.187 1.262 -0.273) 2.540 11.037 ( -2.805 -1.620 4.723) 5.727 11.123 ( -1.630 -0.941 -7.511) 7.743 11.194 ( 4.319 2.493 5.845) 7.684 11.289 ( 5.895 3.404 -7.095) 9.832 11.990 ( -1.760 -1.016 7.030) 7.318 11.992 ( -1.707 -0.986 5.900) 6.221 12.064 ( -1.756 -1.014 -5.311) 5.685 12.064 ( -1.778 -1.027 -4.455) 4.905 12.337 ( 1.395 0.806 -0.339) 1.646 12.340 ( 0.725 0.418 -2.276) 2.425 14.806 ( -1.329 -0.767 10.534) 10.645 14.944 ( 0.020 0.012 -9.605) 9.605 15.086 ( -6.564 -3.790 3.724) 8.445 15.147 ( -2.011 -1.161 2.412) 3.348 15.156 ( -1.552 -0.896 -0.633) 1.901 15.222 ( 0.406 0.234 -3.623) 3.653 15.533 ( 3.696 2.134 14.624) 15.234 15.724 ( -0.085 -0.049 -16.673) 16.673 16.402 ( -12.860 -7.425 7.990) 16.863 16.508 ( -10.227 -5.904 -4.258) 12.553 16.725 ( -0.326 -0.188 2.937) 2.961 16.757 ( 2.400 1.386 11.904) 12.222 16.941 ( 9.486 5.477 -7.979) 13.552 16.982 ( 8.352 4.822 -6.578) 11.674 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/22638 10.0 3296.892 3296.892 6905.546 0.000 -0.000 -0.000 3/22638 20.0 593.959 593.959 1065.173 0.000 -0.000 -0.000 3/22638 30.0 168.441 168.441 292.589 0.000 -0.000 -0.000 3/22638 40.0 75.586 75.586 135.077 0.000 -0.000 -0.000 3/22638 50.0 44.106 44.106 81.445 0.000 -0.000 -0.000 3/22638 60.0 29.869 29.869 56.621 0.000 -0.000 -0.000 3/22638 70.0 22.147 22.147 42.818 0.000 -0.000 -0.000 3/22638 80.0 17.428 17.428 34.189 0.000 -0.000 -0.000 3/22638 90.0 14.292 14.292 28.343 0.000 -0.000 -0.000 3/22638 100.0 12.079 12.079 24.149 0.000 -0.000 -0.000 3/22638 110.0 10.444 10.444 21.007 0.000 -0.000 -0.000 3/22638 120.0 9.191 9.191 18.574 0.000 -0.000 -0.000 3/22638 130.0 8.205 8.205 16.640 0.000 -0.000 -0.000 3/22638 140.0 7.409 7.409 15.069 0.000 -0.000 -0.000 3/22638 150.0 6.755 6.755 13.769 0.000 -0.000 -0.000 3/22638 160.0 6.208 6.208 12.678 0.000 -0.000 -0.000 3/22638 170.0 5.744 5.744 11.749 0.000 -0.000 -0.000 3/22638 180.0 5.346 5.346 10.950 0.000 -0.000 -0.000 3/22638 190.0 5.001 5.001 10.255 0.000 -0.000 -0.000 3/22638 200.0 4.699 4.699 9.646 0.000 -0.000 -0.000 3/22638 210.0 4.433 4.433 9.107 0.000 -0.000 -0.000 3/22638 220.0 4.196 4.196 8.626 0.000 -0.000 -0.000 3/22638 230.0 3.984 3.984 8.196 0.000 -0.000 -0.000 3/22638 240.0 3.793 3.793 7.808 0.000 -0.000 -0.000 3/22638 250.0 3.620 3.620 7.456 0.000 -0.000 -0.000 3/22638 260.0 3.463 3.463 7.136 0.000 -0.000 -0.000 3/22638 270.0 3.319 3.319 6.843 0.000 -0.000 -0.000 3/22638 280.0 3.187 3.187 6.574 0.000 -0.000 -0.000 3/22638 290.0 3.065 3.065 6.326 0.000 -0.000 -0.000 3/22638 300.0 2.953 2.953 6.096 0.000 -0.000 -0.000 3/22638 310.0 2.849 2.849 5.884 0.000 -0.000 -0.000 3/22638 320.0 2.752 2.752 5.686 0.000 -0.000 -0.000 3/22638 330.0 2.662 2.662 5.501 0.000 -0.000 -0.000 3/22638 340.0 2.578 2.578 5.328 0.000 -0.000 -0.000 3/22638 350.0 2.499 2.499 5.166 0.000 -0.000 -0.000 3/22638 360.0 2.424 2.424 5.014 0.000 -0.000 -0.000 3/22638 370.0 2.355 2.355 4.871 0.000 -0.000 -0.000 3/22638 380.0 2.289 2.289 4.736 0.000 -0.000 -0.000 3/22638 390.0 2.227 2.227 4.608 0.000 -0.000 -0.000 3/22638 400.0 2.168 2.168 4.487 0.000 -0.000 -0.000 3/22638 410.0 2.112 2.112 4.373 0.000 -0.000 -0.000 3/22638 420.0 2.059 2.059 4.264 0.000 -0.000 -0.000 3/22638 430.0 2.009 2.009 4.161 0.000 -0.000 -0.000 3/22638 440.0 1.961 1.961 4.063 0.000 -0.000 -0.000 3/22638 450.0 1.916 1.916 3.969 0.000 -0.000 -0.000 3/22638 460.0 1.872 1.872 3.879 0.000 -0.000 -0.000 3/22638 470.0 1.831 1.831 3.794 0.000 -0.000 -0.000 3/22638 480.0 1.791 1.791 3.712 0.000 -0.000 -0.000 3/22638 490.0 1.753 1.753 3.634 0.000 -0.000 -0.000 3/22638 500.0 1.717 1.717 3.559 0.000 -0.000 -0.000 3/22638 510.0 1.682 1.682 3.488 0.000 -0.000 -0.000 3/22638 520.0 1.649 1.649 3.419 0.000 -0.000 -0.000 3/22638 530.0 1.617 1.617 3.353 0.000 -0.000 -0.000 3/22638 540.0 1.586 1.586 3.289 0.000 -0.000 -0.000 3/22638 550.0 1.556 1.556 3.228 0.000 -0.000 -0.000 3/22638 560.0 1.528 1.528 3.169 0.000 -0.000 -0.000 3/22638 570.0 1.500 1.500 3.112 0.000 -0.000 -0.000 3/22638 580.0 1.474 1.474 3.057 0.000 -0.000 -0.000 3/22638 590.0 1.448 1.448 3.004 0.000 -0.000 -0.000 3/22638 600.0 1.423 1.423 2.953 0.000 -0.000 -0.000 3/22638 610.0 1.399 1.399 2.904 0.000 -0.000 -0.000 3/22638 620.0 1.376 1.376 2.856 0.000 -0.000 -0.000 3/22638 630.0 1.354 1.354 2.810 0.000 -0.000 -0.000 3/22638 640.0 1.332 1.332 2.765 0.000 -0.000 -0.000 3/22638 650.0 1.312 1.312 2.722 0.000 -0.000 -0.000 3/22638 660.0 1.291 1.291 2.680 0.000 -0.000 -0.000 3/22638 670.0 1.272 1.272 2.639 0.000 -0.000 -0.000 3/22638 680.0 1.253 1.253 2.600 0.000 -0.000 -0.000 3/22638 690.0 1.234 1.234 2.562 0.000 -0.000 -0.000 3/22638 700.0 1.216 1.216 2.524 0.000 -0.000 -0.000 3/22638 710.0 1.199 1.199 2.488 0.000 -0.000 -0.000 3/22638 720.0 1.182 1.182 2.453 0.000 -0.000 -0.000 3/22638 730.0 1.165 1.165 2.419 0.000 -0.000 -0.000 3/22638 740.0 1.149 1.149 2.386 0.000 -0.000 -0.000 3/22638 750.0 1.134 1.134 2.354 0.000 -0.000 -0.000 3/22638 760.0 1.119 1.119 2.323 0.000 -0.000 -0.000 3/22638 770.0 1.104 1.104 2.292 0.000 -0.000 -0.000 3/22638 780.0 1.090 1.090 2.262 0.000 -0.000 -0.000 3/22638 790.0 1.076 1.076 2.233 0.000 -0.000 -0.000 3/22638 800.0 1.062 1.062 2.205 0.000 -0.000 -0.000 3/22638 810.0 1.049 1.049 2.178 0.000 -0.000 -0.000 3/22638 820.0 1.036 1.036 2.151 0.000 -0.000 -0.000 3/22638 830.0 1.023 1.023 2.125 0.000 -0.000 -0.000 3/22638 840.0 1.011 1.011 2.099 0.000 -0.000 -0.000 3/22638 850.0 0.999 0.999 2.074 0.000 -0.000 -0.000 3/22638 860.0 0.987 0.987 2.050 0.000 -0.000 -0.000 3/22638 870.0 0.975 0.975 2.026 0.000 -0.000 -0.000 3/22638 880.0 0.964 0.964 2.003 0.000 -0.000 -0.000 3/22638 890.0 0.953 0.953 1.980 0.000 -0.000 -0.000 3/22638 900.0 0.943 0.943 1.958 0.000 -0.000 -0.000 3/22638 910.0 0.932 0.932 1.936 0.000 -0.000 -0.000 3/22638 920.0 0.922 0.922 1.915 0.000 -0.000 -0.000 3/22638 930.0 0.912 0.912 1.894 0.000 -0.000 -0.000 3/22638 940.0 0.902 0.902 1.874 0.000 -0.000 -0.000 3/22638 950.0 0.893 0.893 1.854 0.000 -0.000 -0.000 3/22638 960.0 0.883 0.883 1.835 0.000 -0.000 -0.000 3/22638 970.0 0.874 0.874 1.816 0.000 -0.000 -0.000 3/22638 980.0 0.865 0.865 1.797 0.000 -0.000 -0.000 3/22638 990.0 0.856 0.856 1.779 0.000 -0.000 -0.000 3/22638 1000.0 0.848 0.848 1.761 0.000 -0.000 -0.000 3/22638 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:46:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|